(3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C29H33N5O5 — CID 163447664

About (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163447664) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163447664
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)c3cnc[nH]3)cc12
• InChI: InChI=1S/C29H33N5O5/c1-39-25-10-4-8-20-19(25)12-22(32-20)29(38)34-14-17-6-2-7-18(17)26(34)28(37)33-21(11-16-5-3-9-24(16)35)27(36)23-13-30-15-31-23/h4,8,10,12-13,15-18,21,26,32H,2-3,5-7,9,11,14H2,1H3,(H,30,31)(H,33,37)/t16-,17-,18-,21-,26-/m0/s1
• InChIKey: MNPHPDHNIWAVEQ-LMFJFKRWSA-N
• XLogP: 3.27
• TPSA: 137.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163447664) is (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)c3cnc[nH]3)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is MNPHPDHNIWAVEQ-LMFJFKRWSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-39-25-10-4-8-20-19(25)12-22(32-20)29(38)34-14-17-6-2-7-18(17)26(34)28(37)33-21(11-16-5-3-9-24(16)35)27(36)23-13-30-15-31-23/h4,8,10,12-13,15-18,21,26,32H,2-3,5-7,9,11,14H2,1H3,(H,30,31)(H,33,37)/t16-,17-,18-,21-,26-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-1-(1H-imidazol-5-yl)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163447664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).