(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide

C29H39F3N4O5S — CID 70831628

About (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide

(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 70831628) has the molecular formula C29H39F3N4O5S and a molecular weight of 612.72 g/mol. Its IUPAC name is (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70831628
• Molecular Formula: C29H39F3N4O5S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.26
• IUPAC Name: (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2ccc(C(F)(F)F)cc2)C(=O)N2CCC[C@H]2C(N)=O)CC1
• InChI: InChI=1S/C29H39F3N4O5S/c1-28(15-16-28)42(40,41)35-26(38)22-18-19(22)8-5-3-2-4-6-9-23(27(39)36-17-7-10-24(36)25(33)37)34-21-13-11-20(12-14-21)29(30,31)32/h5,8,11-14,19,22-24,34H,2-4,6-7,9-10,15-18H2,1H3,(H2,33,37)(H,35,38)/b8-5-/t19-,22+,23+,24+/m1/s1
• InChIKey: LHPIETPDWQKBFV-RNPZRVNQSA-N
• XLogP: 4.10
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide (CID 70831628) is (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide is CC1(S(=O)(=O)NC(=O)[C@H]2C[C@H]2/C=C\CCCCC[C@H](Nc2ccc(C(F)(F)F)cc2)C(=O)N2CCC[C@H]2C(N)=O)CC1.

What is the InChIKey of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is LHPIETPDWQKBFV-RNPZRVNQSA-N. The full InChI is InChI=1S/C29H39F3N4O5S/c1-28(15-16-28)42(40,41)35-26(38)22-18-19(22)8-5-3-2-4-6-9-23(27(39)36-17-7-10-24(36)25(33)37)34-21-13-11-20(12-14-21)29(30,31)32/h5,8,11-14,19,22-24,34H,2-4,6-7,9-10,15-18H2,1H3,(H2,33,37)(H,35,38)/b8-5-/t19-,22+,23+,24+/m1/s1.

What are the key properties of (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 612.72 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70831628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).