methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H36N4O3 — CID 71075938

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71075938) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71075938
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(C4C=CCC4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C27H36N4O3/c1-16(2)24(30-27(33)34-3)26(32)31-22-11-7-6-10-19(22)15-23(31)25-28-20-13-12-18(14-21(20)29-25)17-8-4-5-9-17/h4,8,12-14,16-17,19,22-24H,5-7,9-11,15H2,1-3H3,(H,28,29)(H,30,33)/t17?,19-,22-,23-,24-/m0/s1
• InChIKey: KWCJUTAFQQXTPH-BELMJWOISA-N
• XLogP: 5.21
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.21
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 methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71075938) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(C4C=CCC4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KWCJUTAFQQXTPH-BELMJWOISA-N. The full InChI is InChI=1S/C27H36N4O3/c1-16(2)24(30-27(33)34-3)26(32)31-22-11-7-6-10-19(22)15-23(31)25-28-20-13-12-18(14-21(20)29-25)17-8-4-5-9-17/h4,8,12-14,16-17,19,22-24H,5-7,9-11,15H2,1-3H3,(H,28,29)(H,30,33)/t17?,19-,22-,23-,24-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-cyclopent-2-en-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71075938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).