4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide

C35H55N5O6S — CID 76618106

About 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide

4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide (PubChem CID 76618106) has the molecular formula C35H55N5O6S and a molecular weight of 673.92 g/mol. Its IUPAC name is 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide.

Molecular Properties

• Compound Name: 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide
• PubChem CID: 76618106
• Molecular Formula: C35H55N5O6S
• Molecular Weight: 673.92 g/mol
• Exact Mass: 673.39
• IUPAC Name: 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide
• SMILES: CCCCNC(=O)C(O)CC(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C35H55N5O6S/c1-5-6-17-37-34(44)31(41)21-28(19-26-15-11-8-12-16-26)39-33(43)30(20-29-22-36-24-38-29)40-32(42)27(18-25-13-9-7-10-14-25)23-47(45,46)35(2,3)4/h7,9-10,13-14,22,24,26-28,30-31,41H,5-6,8,11-12,15-21,23H2,1-4H3,(H,36,38)(H,37,44)(H,39,43)(H,40,42)
• InChIKey: HNPQBTJNDISSBF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 170.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.92
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide?

The IUPAC name of 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide (CID 76618106) is 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide.

What is the SMILES notation for 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide?

The canonical SMILES for 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide is CCCCNC(=O)C(O)CC(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C.

What is the InChIKey of 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide?

The InChIKey is HNPQBTJNDISSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N5O6S/c1-5-6-17-37-34(44)31(41)21-28(19-26-15-11-8-12-16-26)39-33(43)30(20-29-22-36-24-38-29)40-32(42)27(18-25-13-9-7-10-14-25)23-47(45,46)35(2,3)4/h7,9-10,13-14,22,24,26-28,30-31,41H,5-6,8,11-12,15-21,23H2,1-4H3,(H,36,38)(H,37,44)(H,39,43)(H,40,42).

What are the key properties of 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide?

4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide has a molecular weight of 673.92 g/mol, XLogP of 3.63, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-benzyl-3-tert-butylsulfonylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-5-cyclohexyl-2-hydroxypentanamide is sourced from PubChem (CID 76618106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).