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50-57-7 molecular structure
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6-amino-2-({1-[19-amino-13-benzyl-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)-N-(carbamoylmethyl)hexanamide

ChemBase ID: 103820
Molecular Formular: C46H65N13O12S2
Molecular Mass: 1056.2182
Monoisotopic Mass: 1055.43170659
SMILES and InChIs

SMILES:
NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
Canonical SMILES:
NCCCCC(C(=O)NCC(=O)N)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)Cc1ccccc1
InChI:
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)
InChIKey:
BJFIDCADFRDPIO-UHFFFAOYSA-N

Cite this record

CBID:103820 http://www.chembase.cn/molecule-103820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-({1-[19-amino-13-benzyl-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)-N-(carbamoylmethyl)hexanamide
IUPAC Traditional name
6-amino-2-({1-[19-amino-13-benzyl-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)-N-(carbamoylmethyl)hexanamide
Synonyms
Lysine Vasopressin
Lypressin
Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2
[Lys8]-VASOPRESSIN
CAS Number
50-57-7
EC Number
200-050-5
PubChem SID
162103283
PubChem CID
5772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152963 external link Add to cart Please log in.
Data Source Data ID
PubChem 5772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.42674  H Acceptors 14 
H Donor 13  LogD (pH = 5.5) -11.048501 
LogD (pH = 7.4) -8.849341  Log P -6.773843 
Molar Refractivity 266.7724 cm3 Polarizability 104.48952 Å3
Polar Surface Area 425.55 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C, Desiccate expand Show data source
RTECS
YW8659000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152963 external link
Contains disulfide bond between Cys1 and Cys6.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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