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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; acetic acid

ChemBase ID: 131739
Molecular Formular: C48H69N13O14S2
Molecular Mass: 1116.27016
Monoisotopic Mass: 1115.45283595
SMILES and InChIs

SMILES:
CC(=O)O.c1ccc(cc1)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Canonical SMILES:
CC(=O)O.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.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)
InChIKey:
NKWAIKZITYLOMT-UHFFFAOYSA-N

Cite this record

CBID:131739 http://www.chembase.cn/molecule-131739.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; acetic acid
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; acetic acid
Synonyms
Lysine vasopressin
Lyspressin
[Lys8]-Vasopressin
CAS Number
50-57-7
EC Number
200-050-5
MDL Number
MFCD00133970
PubChem SID
24900764
162226016
PubChem CID
9549173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9549173 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 Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
YW8659000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H332 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... AVP(551) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V6879 external link
Amino Acid Sequence
Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2 [Disulfide Bridge: 1-6]
Biochem/physiol Actions
Predominant form of vasopressin present in pigs and marsupials. It has lower vasopressor and antidiuretic activity than Arg8-vasopressin.
Sigma Aldrich - V8129 external link
Amino Acid Sequence
Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2 [Disulfide Bridge: 1-6]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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