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77453-01-1 molecular structure
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(2S)-2-{[(2S)-1-[(10R,13S,16S,19S,22S)-19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-(propan-2-yl)-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

ChemBase ID: 134347
Molecular Formular: C53H77N13O11S2
Molecular Mass: 1136.38898
Monoisotopic Mass: 1135.53069235
SMILES and InChIs

SMILES:
CCOc1ccc(cc1)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C)Cc1ccccc1
Canonical SMILES:
CCOc1ccc(cc1)C[C@@H]1NC(=O)CC2(CCCCC2)SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)C(C)C)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCNC(=N)N
InChI:
InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37-,38-,39-,40-,44-/m0/s1
InChIKey:
SDFJYGJKEXYVCG-ZZTMPEIHSA-N

Cite this record

CBID:134347 http://www.chembase.cn/molecule-134347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2S)-1-[(10R,13S,16S,19S,22S)-19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-(propan-2-yl)-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
IUPAC Traditional name
(2S)-2-{[(2S)-1-[(10R,13S,16S,19S,22S)-19-benzyl-13-(carbamoylmethyl)-22-[(4-ethoxyphenyl)methyl]-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide
Synonyms
[β-Mercapto-β,β-cyclopentamethylenepropionyl1, O-Et-Tyr2, Val4, Arg8]-Vasopressin
CAS Number
77453-01-1
MDL Number
MFCD00076752
PubChem SID
162228623
PubChem CID
9963507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V4253 external link Add to cart Please log in.
Data Source Data ID
PubChem 9963507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.301616  H Acceptors 14 
H Donor 12  LogD (pH = 5.5) -3.8422856 
LogD (pH = 7.4) -3.833208  Log P -2.1002018 
Molar Refractivity 306.242 cm3 Polarizability 115.37771 Å3
Polar Surface Area 381.32 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
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 ... AVPR1A(552), AVPR2(554), OXT(5020), OXTR(5021)mouse ... AVPR1A(54140), AVPR2(12000)rat ... AVPR1A(25107), AVPR2(25108), OXT(18429), OXTR(18430) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V4253 external link
Amino Acid Sequence
(1-Mercaptocyclohexyl)acetyl-Tyr(O-Ethyl)-Phe-Val-Asn-Cys-Pro-Arg-Gly-NH2 [Disulfide Bridge: 1-6]
Biochem/physiol Actions
Potent V1a and V2 vasopressin receptor and oxytocin receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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