(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H37N3O6 — CID 163638625

About (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 163638625) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 163638625
• Molecular Formula: C36H37N3O6
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.27
• IUPAC Name: (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)COCc3ccccc3)cc12
• InChI: InChI=1S/C36H37N3O6/c1-44-34-16-8-14-28-27(34)19-30(37-28)36(43)39-20-26-12-6-5-11-24(26)18-31(39)35(42)38-29(17-25-13-7-15-32(25)40)33(41)22-45-21-23-9-3-2-4-10-23/h2-6,8-12,14,16,19,25,29,31,37H,7,13,15,17-18,20-22H2,1H3,(H,38,42)/t25-,29-,31-/m0/s1
• InChIKey: LMFWKQXYRHXIKJ-PYISFFCESA-N
• XLogP: 4.77
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 163638625) is (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)COCc3ccccc3)cc12.

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

The InChIKey is LMFWKQXYRHXIKJ-PYISFFCESA-N. The full InChI is InChI=1S/C36H37N3O6/c1-44-34-16-8-14-28-27(34)19-30(37-28)36(43)39-20-26-12-6-5-11-24(26)18-31(39)35(42)38-29(17-25-13-7-15-32(25)40)33(41)22-45-21-23-9-3-2-4-10-23/h2-6,8-12,14,16,19,25,29,31,37H,7,13,15,17-18,20-22H2,1H3,(H,38,42)/t25-,29-,31-/m0/s1.

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

(3S)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 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-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]-4-phenylmethoxybutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 163638625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).