(2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

C30H36N4O4 — CID 11800031

About (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 11800031) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
• PubChem CID: 11800031
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
• SMILES: CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1Cc2ccccc2N1
• InChI: InChI=1S/C30H36N4O4/c1-32(17-19-8-3-2-4-9-19)29(37)27-15-21-11-7-13-25(21)34(27)30(38)26-16-22(35)18-33(26)28(36)24-14-20-10-5-6-12-23(20)31-24/h2-6,8-10,12,21-22,24-27,31,35H,7,11,13-18H2,1H3/t21-,22+,24-,25-,26-,27-/m0/s1
• InChIKey: VVDDEOJUUQQPCK-UQKUZANHSA-N
• XLogP: 2.41
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

The IUPAC name of (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 11800031) is (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

What is the SMILES notation for (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

The canonical SMILES for (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1Cc2ccccc2N1.

What is the InChIKey of (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

The InChIKey is VVDDEOJUUQQPCK-UQKUZANHSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-32(17-19-8-3-2-4-9-19)29(37)27-15-21-11-7-13-25(21)34(27)30(38)26-16-22(35)18-33(26)28(36)24-14-20-10-5-6-12-23(20)31-24/h2-6,8-10,12,21-22,24-27,31,35H,7,11,13-18H2,1H3/t21-,22+,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?

(2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6aS)-N-benzyl-1-[(2S,4R)-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-N-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 11800031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).