2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid

C32H43ClN6O4 — CID 11786829

IUPAC2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)NCCNCCC(NC(=O)CCl)C(=O)O)cc2)n1
InChIInChI=1S/C32H43ClN6O4/c1-3-5-11-28-37-29(12-6-4-2)39(38-28)22-23-13-15-24(16-14-23)25-9-7-8-10-26(25)31(41)35-20-19-34-18-17-27(32(42)43)36-30(40)21-33/h7-10,13-16,27,34H,3-6,11-12,17-22H2,1-2H3,(H,35,41)(H,36,40)(H,42,43)
InChIKeyPRZULCQZQJIOKY-UHFFFAOYSA-N
MW611.19 g/mol
LogP4.20
Rot. Bonds19

About 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid

2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid (PubChem CID 11786829) has the molecular formula C32H43ClN6O4 and a molecular weight of 611.19 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
PubChem CID11786829
Molecular FormulaC32H43ClN6O4
Molecular Weight611.19 g/mol
Exact Mass610.30
IUPAC Name2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)NCCNCCC(NC(=O)CCl)C(=O)O)cc2)n1
InChIInChI=1S/C32H43ClN6O4/c1-3-5-11-28-37-29(12-6-4-2)39(38-28)22-23-13-15-24(16-14-23)25-9-7-8-10-26(25)31(41)35-20-19-34-18-17-27(32(42)43)36-30(40)21-33/h7-10,13-16,27,34H,3-6,11-12,17-22H2,1-2H3,(H,35,41)(H,36,40)(H,42,43)
InChIKeyPRZULCQZQJIOKY-UHFFFAOYSA-N
XLogP4.20
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.19
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
The IUPAC name of 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid (CID 11786829) is 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid is CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)NCCNCCC(NC(=O)CCl)C(=O)O)cc2)n1.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
The InChIKey is PRZULCQZQJIOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O4/c1-3-5-11-28-37-29(12-6-4-2)39(38-28)22-23-13-15-24(16-14-23)25-9-7-8-10-26(25)31(41)35-20-19-34-18-17-27(32(42)43)36-30(40)21-33/h7-10,13-16,27,34H,3-6,11-12,17-22H2,1-2H3,(H,35,41)(H,36,40)(H,42,43).
What are the key properties of 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid has a molecular weight of 611.19 g/mol, XLogP of 4.20, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-4-[2-[[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid is sourced from PubChem (CID 11786829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).