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

C32H35N5O4 — CID 44574066

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

(7S)-N-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574066) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (7S)-N-hydroxy-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-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
• PubChem CID: 44574066
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: (7S)-N-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
• InChI: InChI=1S/C32H35N5O4/c1-20-25(26-17-24(41-2)14-15-27(26)34-20)18-31(39)35-28(10-4-3-5-11-30(38)37-40)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,34,40H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,39)(H,37,38)/t28-/m0/s1
• InChIKey: OFYAQDFGKZCKDM-NDEPHWFRSA-N
• XLogP: 5.88
• TPSA: 132.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-N-hydroxy-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-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574066) is (7S)-N-hydroxy-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-hydroxy-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-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.

What is the InChIKey of (7S)-N-hydroxy-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 OFYAQDFGKZCKDM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-20-25(26-17-24(41-2)14-15-27(26)34-20)18-31(39)35-28(10-4-3-5-11-30(38)37-40)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,34,40H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,39)(H,37,38)/t28-/m0/s1.

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

(7S)-N-hydroxy-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 553.66 g/mol, XLogP of 5.88, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-hydroxy-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 44574066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).