(2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide

C32H48F3N5O6S — CID 143359876

About (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide

(2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143359876) has the molecular formula C32H48F3N5O6S and a molecular weight of 687.83 g/mol. Its IUPAC name is (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 143359876
• Molecular Formula: C32H48F3N5O6S
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.33
• IUPAC Name: (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CC(C)CN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C1CCCCC1)C(C)(C)C)SCC(F)(F)F
• InChI: InChI=1S/C32H48F3N5O6S/c1-6-14-36-27(44)24(42)28(47-17-32(33,34)35)39-26(43)21-15-18(2)16-40(21)29(45)25(31(3,4)5)38-30(46)37-22(23(41)20-12-13-20)19-10-8-7-9-11-19/h6,18-22,25,28H,1,7-17H2,2-5H3,(H,36,44)(H,39,43)(H2,37,38,46)/t18?,21-,22?,25?,28?/m0/s1
• InChIKey: VZRLGZKDFXPJGV-DRZJJZKYSA-N
• XLogP: 3.47
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide (CID 143359876) is (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1CC(C)CN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C1CCCCC1)C(C)(C)C)SCC(F)(F)F.

What is the InChIKey of (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is VZRLGZKDFXPJGV-DRZJJZKYSA-N. The full InChI is InChI=1S/C32H48F3N5O6S/c1-6-14-36-27(44)24(42)28(47-17-32(33,34)35)39-26(43)21-15-18(2)16-40(21)29(45)25(31(3,4)5)38-30(46)37-22(23(41)20-12-13-20)19-10-8-7-9-11-19/h6,18-22,25,28H,1,7-17H2,2-5H3,(H,36,44)(H,39,43)(H2,37,38,46)/t18?,21-,22?,25?,28?/m0/s1.

What are the key properties of (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide?

(2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 687.83 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(1-cyclohexyl-2-cyclopropyl-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-(2,2,2-trifluoroethylsulfanyl)propyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143359876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).