(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C27H29FN4O3S — CID 71698743

IUPAC(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCS[C@H](C#N)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H29FN4O3S/c1-36-24(17-29)22(16-20-13-14-30-26(20)34)32-27(35)23(15-19-7-10-21(28)11-8-19)31-25(33)12-9-18-5-3-2-4-6-18/h2-12,20,22-24H,13-16H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b12-9+/t20-,22-,23-,24+/m0/s1
InChIKeyDZTQPAIYHLXHCP-ZPFGWDRJSA-N
MW508.62 g/mol
LogP2.83
Rot. Bonds11

About (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 71698743) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID71698743
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCS[C@H](C#N)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H29FN4O3S/c1-36-24(17-29)22(16-20-13-14-30-26(20)34)32-27(35)23(15-19-7-10-21(28)11-8-19)31-25(33)12-9-18-5-3-2-4-6-18/h2-12,20,22-24H,13-16H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b12-9+/t20-,22-,23-,24+/m0/s1
InChIKeyDZTQPAIYHLXHCP-ZPFGWDRJSA-N
XLogP2.83
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide 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-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 72700618
N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide
CID 72695836
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide
CID 127031378
(2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide
CID 133084060
(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 171049079
ethyl (3S,4S)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentanoate
CID 165416255
tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate
CID 72694325
2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 75049992
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
CID 159188016
(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 155515803
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 167481673

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 71698743) is (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is CS[C@H](C#N)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is DZTQPAIYHLXHCP-ZPFGWDRJSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-36-24(17-29)22(16-20-13-14-30-26(20)34)32-27(35)23(15-19-7-10-21(28)11-8-19)31-25(33)12-9-18-5-3-2-4-6-18/h2-12,20,22-24H,13-16H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b12-9+/t20-,22-,23-,24+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 508.62 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 71698743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).