Conopressin S
Basic information
- CAS
111317-90-9- Standard SMILES
CC[C@H](C)C1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O- InChIKey
VXIFAUSRCYILTD-YSYFSQQPSA-N- Molecular formula
- C41H73N17O10S2
- Average molar mass
- 1,028.3 g/mol
- Monoisotopic mass
- 1,027.51677394
Names & identifiers
- Preferred name
- Conopressin S
- IUPAC
- (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13,16-bis[(2S)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
- English name
- CONOPRESSIN S
- Molecular formula
- C41H73N17O10S2
- Molecular weight
- 1028.26
Names & synonyms
Conopressin S111317-90-9Con-S acetateCon-S(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13,16-bis[(2S)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamideConopressin A1Glycinamide, L-cysteinyl-L-isoleucyl-L-isoleucyl-L-arginyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginyl-, cyclic (1-6)-disulfideCYS-ILE-ILE-ARG-ASN-CYS-PRO-ARG-GLY-NH2H-CYS-ILE-ILE-ARG-ASN-CYS-PRO-ARG-GLY-NH2CYS-ILE-ILE-ARG-ASN-CYS-PRO-ARG-GLY-NH2 (DISULFIDE BRIDGE: CYS1-CYS6)Glycinamide, L-cysteinyl-L-isoleucyl-L-isoleucyl-L-arginyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginyl-, cyclic (1→6)-disulfide
Database identifiers
- CAS
111317-90-9- PubChem CID
- 183247
Properties
Computed structural properties
- XLogP
- -5
- Topological polar surface area
- 516 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 20
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 1,920
Physicochemical properties
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- storage temp.
- -15 °C · -15°C
- pka
- 12.85 · 12.85±0.70(Predicted)
- Sequence
- 2 · Cys-Ile-Ile-Arg-Asn-Cys-Pro-Arg-Gly-NH2(Disulfide bridge: Cys1-Cys6)
Chemistry & industry
Applications
UsesConopressin S, isolated from Conus striatus, shows high affinity with vasopressin V1b receptor (AVPR1B), with a Ki of 8.3 nM[1].
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Compound notes
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