(2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

C25H30N4O4S — CID 172914161

IUPAC(2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESO=C(N[C@@H](C[C@@H]1CC=CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H30N4O4S/c30-22-17(10-11-26-22)14-21(25(33)34)29-23(31)19(12-15-6-2-1-3-7-15)28-24(32)20-13-16-8-4-5-9-18(16)27-20/h1-2,4-5,8-9,13,15,17,19,21,27H,3,6-7,10-12,14H2,(H,26,30)(H,28,32)(H,29,31)(H,33,34)/t15-,17+,19+,21+/m1/s1
InChIKeyIUJCHZUWHYNXGY-UCKNYWNBSA-N
MW482.61 g/mol
LogP2.48
Rot. Bonds9

About (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

(2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (PubChem CID 172914161) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
PubChem CID172914161
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name(2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
SMILESO=C(N[C@@H](C[C@@H]1CC=CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H30N4O4S/c30-22-17(10-11-26-22)14-21(25(33)34)29-23(31)19(12-15-6-2-1-3-7-15)28-24(32)20-13-16-8-4-5-9-18(16)27-20/h1-2,4-5,8-9,13,15,17,19,21,27H,3,6-7,10-12,14H2,(H,26,30)(H,28,32)(H,29,31)(H,33,34)/t15-,17+,19+,21+/m1/s1
InChIKeyIUJCHZUWHYNXGY-UCKNYWNBSA-N
XLogP2.48
TPSA120.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 146037596
N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 166156911
N-[2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 170263586
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 166893379
methyl (2S)-2-[[(2S)-2-[(6-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479057
N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 166893372
N-[(2S)-1-[[(2S)-3-(4-fluorocyclohexyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 166691864
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 165416296
N-[(2S,5R)-5-cyano-3-oxo-6-(2-oxopyrrolidin-3-yl)-1-phenylhexan-2-yl]-1H-indole-2-carboxamide
CID 163668569
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-cyclopropyl-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The IUPAC name of (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (CID 172914161) is (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The canonical SMILES for (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is O=C(N[C@@H](C[C@@H]1CC=CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S)c1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
The InChIKey is IUJCHZUWHYNXGY-UCKNYWNBSA-N. The full InChI is InChI=1S/C25H30N4O4S/c30-22-17(10-11-26-22)14-21(25(33)34)29-23(31)19(12-15-6-2-1-3-7-15)28-24(32)20-13-16-8-4-5-9-18(16)27-20/h1-2,4-5,8-9,13,15,17,19,21,27H,3,6-7,10-12,14H2,(H,26,30)(H,28,32)(H,29,31)(H,33,34)/t15-,17+,19+,21+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?
(2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid has a molecular weight of 482.61 g/mol, XLogP of 2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-[(1S)-cyclohex-3-en-1-yl]-2-(1H-indole-2-carbonylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is sourced from PubChem (CID 172914161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).