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122842-47-1 molecular structure
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2-[6-amino-2-(2-{2-[2-({1-[19-amino-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]acetamido}acetamido)hexanamido]-5-carbamimidamidopentanoic acid

ChemBase ID: 133094
Molecular Formular: C57H93N21O16S2
Molecular Mass: 1392.60942
Monoisotopic Mass: 1391.655058
SMILES and InChIs

SMILES:
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)O)CC(=O)N)CCC(=O)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)C(CC)C)CCCNC(=N)N
InChI:
InChI=1S/C57H93N21O16S2/c1-3-29(2)45-53(91)72-35(17-18-41(60)80)49(87)75-38(24-42(61)81)50(88)76-39(28-96-95-27-32(59)46(84)74-37(51(89)77-45)23-30-13-15-31(79)16-14-30)54(92)78-22-8-12-40(78)52(90)71-33(10-6-20-66-56(62)63)47(85)69-25-43(82)68-26-44(83)70-34(9-4-5-19-58)48(86)73-36(55(93)94)11-7-21-67-57(64)65/h13-16,29,32-40,45,79H,3-12,17-28,58-59H2,1-2H3,(H2,60,80)(H2,61,81)(H,68,82)(H,69,85)(H,70,83)(H,71,90)(H,72,91)(H,73,86)(H,74,84)(H,75,87)(H,76,88)(H,77,89)(H,93,94)(H4,62,63,66)(H4,64,65,67)
InChIKey:
BJRAYGWQMPNTHC-UHFFFAOYSA-N

Cite this record

CBID:133094 http://www.chembase.cn/molecule-133094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-amino-2-(2-{2-[2-({1-[19-amino-13-(butan-2-yl)-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]acetamido}acetamido)hexanamido]-5-carbamimidamidopentanoic acid
IUPAC Traditional name
2-[6-amino-2-(2-{2-[2-({1-[19-amino-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-5-carbamimidamidopentanamido]acetamido}acetamido)hexanamido]-5-carbamimidamidopentanoic acid
Synonyms
Hydrin I
[Arg8]-Vasotocin-Gly-Lys-Arg
CAS Number
122842-47-1
MDL Number
MFCD00076729
PubChem SID
162227371
24900714
PubChem CID
5008462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V1258 external link Add to cart Please log in.
Data Source Data ID
PubChem 5008462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 630.86 Å2 Rotatable Bonds 33 
Lipinski's Rule of Five false  Acid pKa 3.5299697 
H Acceptors 24  H Donor 22 
LogD (pH = 5.5) -18.63371  LogD (pH = 7.4) -16.548819 
Log P -13.346561  Molar Refractivity 368.1777 cm3
Polarizability 135.40282 Å3

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
human ... AVP(551) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V1258 external link
Amino Acid Sequence
Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Arg-Gly-Gly-Lys-Arg [Disulfide Bridge: 1-6]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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