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90052-57-6 molecular structure
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(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 132046
Molecular Formular: C113H177N39O35S2
Molecular Mass: 2705.98478
Monoisotopic Mass: 2704.27107056
SMILES and InChIs

SMILES:
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)[C@@H](C)CC)CCCNC(=N)N)Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CO)CO)C
InChI:
InChI=1S/C113H177N39O35S2/c1-8-56(5)88-107(184)133-46-83(161)134-58(7)90(167)138-67(32-33-80(115)158)96(173)147-74(49-153)94(171)132-47-85(163)136-68(38-55(3)4)92(169)131-48-86(164)137-78(105(182)143-71(42-81(116)159)100(177)148-76(51-155)102(179)142-70(40-60-22-14-11-15-23-60)99(176)139-65(26-18-36-127-112(121)122)95(172)145-73(109(186)187)41-61-28-30-62(157)31-29-61)53-188-189-54-79(150-104(181)77(52-156)149-103(180)75(50-154)146-91(168)63(114)24-16-34-125-110(117)118)106(183)141-69(39-59-20-12-10-13-21-59)93(170)130-44-82(160)129-45-84(162)135-64(25-17-35-126-111(119)120)97(174)152-89(57(6)9-2)108(185)144-72(43-87(165)166)101(178)140-66(98(175)151-88)27-19-37-128-113(123)124/h10-15,20-23,28-31,55-58,63-79,88-89,153-157H,8-9,16-19,24-27,32-54,114H2,1-7H3,(H2,115,158)(H2,116,159)(H,129,160)(H,130,170)(H,131,169)(H,132,171)(H,133,184)(H,134,161)(H,135,162)(H,136,163)(H,137,164)(H,138,167)(H,139,176)(H,140,178)(H,141,183)(H,142,179)(H,143,182)(H,144,185)(H,145,172)(H,146,168)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,152,174)(H,165,166)(H,186,187)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-,89-/m0/s1
InChIKey:
ASJKJMQNGMTJDL-PSTTWCJQSA-N

Cite this record

CBID:132046 http://www.chembase.cn/molecule-132046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid
Synonyms
Auriculin® B
rANF 4-28
Atrial Natriuretic Peptide fragment 4-28 rat
CAS Number
90052-57-6
MDL Number
MFCD00076239
PubChem SID
162226323
PubChem CID
16138068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A2677 external link Add to cart Please log in.
Data Source Data ID
PubChem 16138068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1849766  H Acceptors 48 
H Donor 46  LogD (pH = 5.5) -29.341328 
LogD (pH = 7.4) -27.643505  Log P -25.001825 
Molar Refractivity 710.1309 cm3 Polarizability 260.22888 Å3
Polar Surface Area 1233.95 Å2 Rotatable Bonds 56 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
rat ... Nppa(24602) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A2677 external link
Biochem/physiol Actions
Atrial natriuretic peptide (ANP) is synthesized in myoendocrine cells of the heart from which it is released into the circulation. It exerts natriuretic, diuretic, and vasodilatory effects through stimulation of guanylate cyclase-linked NPR-A receptors. It plays an important role in blood volume and blood pressure homeostasis.
法律信息
Auriculin is a registered trademark of California Biotechnology, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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