(7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

C34H39N5O4 — CID 87331783

About (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

(7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 87331783) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

• Compound Name: (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
• PubChem CID: 87331783
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
• SMILES: CCONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C34H39N5O4/c1-4-43-39-32(40)13-7-5-6-12-30(34-35-21-31(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(41)20-27-22(2)36-29-17-16-26(42-3)19-28(27)29/h8-11,14-19,21,30,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,41)(H,39,40)/t30-/m0/s1
• InChIKey: MSVLQABHGRWMJO-PMERELPUSA-N
• XLogP: 6.45
• TPSA: 121.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

The IUPAC name of (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 87331783) is (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

What is the SMILES notation for (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

The canonical SMILES for (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is CCONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.

What is the InChIKey of (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

The InChIKey is MSVLQABHGRWMJO-PMERELPUSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-4-43-39-32(40)13-7-5-6-12-30(34-35-21-31(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(41)20-27-22(2)36-29-17-16-26(42-3)19-28(27)29/h8-11,14-19,21,30,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,41)(H,39,40)/t30-/m0/s1.

What are the key properties of (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?

(7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 581.72 g/mol, XLogP of 6.45, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 87331783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).