2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid

C35H47N5O3 — CID 11157551

About 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid

2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid (PubChem CID 11157551) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 11157551
• Molecular Formula: C35H47N5O3
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.37
• IUPAC Name: 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid
• SMILES: C=C(C)c1ccccc1-c1ccc(Cn2nc(CC3CCC(CNC(=O)CCC(N)C(=O)O)CC3)nc2CCCC)cc1
• InChI: InChI=1S/C35H47N5O3/c1-4-5-10-33-38-32(21-25-11-13-26(14-12-25)22-37-34(41)20-19-31(36)35(42)43)39-40(33)23-27-15-17-28(18-16-27)30-9-7-6-8-29(30)24(2)3/h6-9,15-18,25-26,31H,2,4-5,10-14,19-23,36H2,1,3H3,(H,37,41)(H,42,43)
• InChIKey: ZECILTZFKQLTOS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid (CID 11157551) is 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid is C=C(C)c1ccccc1-c1ccc(Cn2nc(CC3CCC(CNC(=O)CCC(N)C(=O)O)CC3)nc2CCCC)cc1.

What is the InChIKey of 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid?

The InChIKey is ZECILTZFKQLTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-4-5-10-33-38-32(21-25-11-13-26(14-12-25)22-37-34(41)20-19-31(36)35(42)43)39-40(33)23-27-15-17-28(18-16-27)30-9-7-6-8-29(30)24(2)3/h6-9,15-18,25-26,31H,2,4-5,10-14,19-23,36H2,1,3H3,(H,37,41)(H,42,43).

What are the key properties of 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid?

2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid has a molecular weight of 585.79 g/mol, XLogP of 6.03, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[4-[[5-butyl-1-[[4-(2-prop-1-en-2-ylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]cyclohexyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 11157551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).