(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide

C26H38N4OS — CID 26361684

About (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 26361684) has the molecular formula C26H38N4OS and a molecular weight of 454.68 g/mol. Its IUPAC name is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 26361684
• Molecular Formula: C26H38N4OS
• Molecular Weight: 454.68 g/mol
• Exact Mass: 454.28
• IUPAC Name: (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC1=C(CCN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C26H38N4OS/c1-17(2)27-24(31)23-15-19(32-25-28-21-10-6-7-11-22(21)29-25)16-30(23)14-12-20-18(3)9-8-13-26(20,4)5/h6-7,10-11,17,19,23H,8-9,12-16H2,1-5H3,(H,27,31)(H,28,29)/t19-,23-/m0/s1
• InChIKey: ZQGBEHCIKXMYOO-CVDCTZTESA-N
• XLogP: 5.54
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 26361684) is (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide is CC1=C(CCN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)C(C)(C)CCC1.

What is the InChIKey of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZQGBEHCIKXMYOO-CVDCTZTESA-N. The full InChI is InChI=1S/C26H38N4OS/c1-17(2)27-24(31)23-15-19(32-25-28-21-10-6-7-11-22(21)29-25)16-30(23)14-12-20-18(3)9-8-13-26(20,4)5/h6-7,10-11,17,19,23H,8-9,12-16H2,1-5H3,(H,27,31)(H,28,29)/t19-,23-/m0/s1.

What are the key properties of (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 454.68 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-N-propan-2-yl-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26361684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).