(3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H31BrN4O6 — CID 162695701

About (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695701) has the molecular formula C26H31BrN4O6 and a molecular weight of 575.46 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 162695701
• Molecular Formula: C26H31BrN4O6
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.14
• IUPAC Name: (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: COc1ccc(Br)c2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
• InChI: InChI=1S/C26H31BrN4O6/c1-37-21-6-5-17(27)22-16(21)10-19(29-22)26(36)31-11-14-3-2-4-15(14)23(31)25(35)30-18(20(33)12-32)9-13-7-8-28-24(13)34/h5-6,10,13-15,18,23,29,32H,2-4,7-9,11-12H2,1H3,(H,28,34)(H,30,35)/t13-,14-,15-,18-,23-/m0/s1
• InChIKey: ZQPYSJXKNZUJIV-RKVUEAFISA-N
• XLogP: 1.75
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695701) is (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1ccc(Br)c2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12.

What is the InChIKey of (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is ZQPYSJXKNZUJIV-RKVUEAFISA-N. The full InChI is InChI=1S/C26H31BrN4O6/c1-37-21-6-5-17(27)22-16(21)10-19(29-22)26(36)31-11-14-3-2-4-15(14)23(31)25(35)30-18(20(33)12-32)9-13-7-8-28-24(13)34/h5-6,10,13-15,18,23,29,32H,2-4,7-9,11-12H2,1H3,(H,28,34)(H,30,35)/t13-,14-,15-,18-,23-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 575.46 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).