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89139-53-7 molecular structure
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(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-amino-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-hydroxypropanoic acid

ChemBase ID: 131271
Molecular Formular: C83H135N29O30S2
Molecular Mass: 2083.2663
Monoisotopic Mass: 2081.93710607
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)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)O)CC(C)C)CO)CCC(=O)N)C
Canonical SMILES:
OC[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC1=O)Cc1ccccc1)CCCNC(=N)N)[C@H](CC)C)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(=O)N)NC(=O)[C@H](CO)N
InChI:
InChI=1S/C83H135N29O30S2/c1-8-39(5)64-79(139)97-29-59(120)98-41(7)66(126)102-46(19-20-56(85)117)71(131)108-51(33-114)70(130)96-30-61(122)100-47(23-38(3)4)68(128)95-31-62(123)101-54(77(137)105-49(25-57(86)118)74(134)109-53(35-116)81(141)142)36-143-144-37-55(110-76(136)52(34-115)107-67(127)43(84)32-113)78(138)104-48(24-42-15-11-10-12-16-42)69(129)94-27-58(119)93-28-60(121)99-44(17-13-21-91-82(87)88)72(132)112-65(40(6)9-2)80(140)106-50(26-63(124)125)75(135)103-45(73(133)111-64)18-14-22-92-83(89)90/h10-12,15-16,38-41,43-55,64-65,113-116H,8-9,13-14,17-37,84H2,1-7H3,(H2,85,117)(H2,86,118)(H,93,119)(H,94,129)(H,95,128)(H,96,130)(H,97,139)(H,98,120)(H,99,121)(H,100,122)(H,101,123)(H,102,126)(H,103,135)(H,104,138)(H,105,137)(H,106,140)(H,107,127)(H,108,131)(H,109,134)(H,110,136)(H,111,133)(H,112,132)(H,124,125)(H,141,142)(H4,87,88,91)(H4,89,90,92)/t39-,40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,64-,65-/m0/s1
InChIKey:
UXLDAJPPNWDHHB-ZSLGIGMFSA-N

Cite this record

CBID:131271 http://www.chembase.cn/molecule-131271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-amino-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-hydroxypropanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-amino-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-hydroxypropanoic acid
Synonyms
Atrial Natriuretic Peptide Fragment 5-25
Atriopeptin I rat
CAS Number
89139-53-7
MDL Number
MFCD00076234
PubChem SID
162225549
PubChem CID
16132366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9160 external link Add to cart Please log in.
Data Source Data ID
PubChem 16132366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9879415  H Acceptors 37 
H Donor 35  LogD (pH = 5.5) -23.359434 
LogD (pH = 7.4) -21.723545  Log P -21.356274 
Molar Refractivity 522.8708 cm3 Polarizability 196.44371 Å3
Polar Surface Area 973.52 Å2 Rotatable Bonds 36 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information 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
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9160 external link
Biochem/physiol Actions
Weak agonist at the cGMP-coupled ANF receptor; cardiac atrial peptide which selectively relaxes intestinal but not vascular smooth muscle.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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