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

C35H41N5O3 — CID 44574126

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

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide (PubChem CID 44574126) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide
• PubChem CID: 44574126
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NC(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
• InChI: InChI=1S/C35H41N5O3/c1-22(2)37-33(41)13-7-5-6-12-31(35-36-21-32(40-35)26-15-14-24-10-8-9-11-25(24)18-26)39-34(42)20-28-23(3)38-30-17-16-27(43-4)19-29(28)30/h8-11,14-19,21-22,31,38H,5-7,12-13,20H2,1-4H3,(H,36,40)(H,37,41)(H,39,42)/t31-/m0/s1
• InChIKey: ZNAZQUYWDDAWFB-HKBQPEDESA-N
• XLogP: 6.90
• TPSA: 111.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide (CID 44574126) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide.

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

The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NC(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.

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

The InChIKey is ZNAZQUYWDDAWFB-HKBQPEDESA-N. The full InChI is InChI=1S/C35H41N5O3/c1-22(2)37-33(41)13-7-5-6-12-31(35-36-21-32(40-35)26-15-14-24-10-8-9-11-25(24)18-26)39-34(42)20-28-23(3)38-30-17-16-27(43-4)19-29(28)30/h8-11,14-19,21-22,31,38H,5-7,12-13,20H2,1-4H3,(H,36,40)(H,37,41)(H,39,42)/t31-/m0/s1.

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

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide has a molecular weight of 579.75 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide is sourced from PubChem (CID 44574126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).