(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H38N4O6 — CID 166936759

About (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166936759) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 166936759
• Molecular Formula: C36H38N4O6
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.28
• IUPAC Name: (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC[C@@H]3CCNC3=O)C(=O)COCc3ccccc3)cc12
• InChI: InChI=1S/C36H38N4O6/c1-45-33-13-7-12-28-27(33)19-30(38-28)36(44)40-20-26-11-6-5-10-25(26)18-31(40)35(43)39-29(15-14-24-16-17-37-34(24)42)32(41)22-46-21-23-8-3-2-4-9-23/h2-13,19,24,29,31,38H,14-18,20-22H2,1H3,(H,37,42)(H,39,43)/t24-,29+,31+/m1/s1
• InChIKey: IKIIDOIWXCXNBG-AVKNQKEWSA-N
• XLogP: 3.93
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166936759) is (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC[C@@H]3CCNC3=O)C(=O)COCc3ccccc3)cc12.

What is the InChIKey of (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is IKIIDOIWXCXNBG-AVKNQKEWSA-N. The full InChI is InChI=1S/C36H38N4O6/c1-45-33-13-7-12-28-27(33)19-30(38-28)36(44)40-20-26-11-6-5-10-25(26)18-31(40)35(43)39-29(15-14-24-16-17-37-34(24)42)32(41)22-46-21-23-8-3-2-4-9-23/h2-13,19,24,29,31,38H,14-18,20-22H2,1H3,(H,37,42)(H,39,43)/t24-,29+,31+/m1/s1.

What are the key properties of (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(3S)-2-oxo-5-[(3R)-2-oxopyrrolidin-3-yl]-1-phenylmethoxypentan-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166936759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).