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122842-55-1 molecular structure
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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}acetic acid

ChemBase ID: 131884
Molecular Formular: C45H69N15O14S2
Molecular Mass: 1108.25146
Monoisotopic Mass: 1107.45898396
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)O)CC(=O)N)CCC(=O)N
Canonical SMILES:
CCC(C1NC(=O)C(NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NCC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)C
InChI:
InChI=1S/C45H69N15O14S2/c1-3-22(2)36-43(73)55-27(12-13-32(47)62)39(69)57-29(17-33(48)63)40(70)58-30(21-76-75-20-25(46)37(67)56-28(41(71)59-36)16-23-8-10-24(61)11-9-23)44(74)60-15-5-7-31(60)42(72)54-26(6-4-14-51-45(49)50)38(68)53-18-34(64)52-19-35(65)66/h8-11,22,25-31,36,61H,3-7,12-21,46H2,1-2H3,(H2,47,62)(H2,48,63)(H,52,64)(H,53,68)(H,54,72)(H,55,73)(H,56,67)(H,57,69)(H,58,70)(H,59,71)(H,65,66)(H4,49,50,51)
InChIKey:
QYRKJYKINGSJEP-UHFFFAOYSA-N

Cite this record

CBID:131884 http://www.chembase.cn/molecule-131884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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}acetic acid
IUPAC Traditional name
{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}acetic acid
Synonyms
Hydrin 2
[Arg8, Gly10]-Vasotocin
CAS Number
122842-55-1
MDL Number
MFCD00076730
PubChem SID
24900712
162226161
PubChem CID
5008461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V1133 external link Add to cart Please log in.
Data Source Data ID
PubChem 5008461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0155488  H Acceptors 18 
H Donor 16  LogD (pH = 5.5) -11.077209 
LogD (pH = 7.4) -9.419808  Log P -9.105454 
Molar Refractivity 282.8449 cm3 Polarizability 106.30806 Å3
Polar Surface Area 484.74 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information 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
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V1133 external link
Amino Acid Sequence
Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Arg-Gly-Gly [Disulfide bridge: 1-6]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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