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

C24H26Cl2N6O4 — CID 11307128

IUPAC2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
SMILESCC(=O)NC(CCNCCNC(=O)c1ccccc1-c1ccc(Cn2nc(Cl)nc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H26Cl2N6O4/c1-15(33)29-20(22(35)36)10-11-27-12-13-28-21(34)19-5-3-2-4-18(19)17-8-6-16(7-9-17)14-32-24(26)30-23(25)31-32/h2-9,20,27H,10-14H2,1H3,(H,28,34)(H,29,33)(H,35,36)
InChIKeyUWFDREJVYIPGHB-UHFFFAOYSA-N
MW533.42 g/mol
LogP2.60
Rot. Bonds12

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

2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid (PubChem CID 11307128) has the molecular formula C24H26Cl2N6O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
PubChem CID11307128
Molecular FormulaC24H26Cl2N6O4
Molecular Weight533.42 g/mol
Exact Mass532.14
IUPAC Name2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid
SMILESCC(=O)NC(CCNCCNC(=O)c1ccccc1-c1ccc(Cn2nc(Cl)nc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H26Cl2N6O4/c1-15(33)29-20(22(35)36)10-11-27-12-13-28-21(34)19-5-3-2-4-18(19)17-8-6-16(7-9-17)14-32-24(26)30-23(25)31-32/h2-9,20,27H,10-14H2,1H3,(H,28,34)(H,29,33)(H,35,36)
InChIKeyUWFDREJVYIPGHB-UHFFFAOYSA-N
XLogP2.60
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
The IUPAC name of 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid (CID 11307128) is 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid.
What is the SMILES notation for 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
The canonical SMILES for 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid is CC(=O)NC(CCNCCNC(=O)c1ccccc1-c1ccc(Cn2nc(Cl)nc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
The InChIKey is UWFDREJVYIPGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O4/c1-15(33)29-20(22(35)36)10-11-27-12-13-28-21(34)19-5-3-2-4-18(19)17-8-6-16(7-9-17)14-32-24(26)30-23(25)31-32/h2-9,20,27H,10-14H2,1H3,(H,28,34)(H,29,33)(H,35,36).
What are the key properties of 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid?
2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid has a molecular weight of 533.42 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[2-[[2-[4-[(3,5-dichloro-1,2,4-triazol-1-yl)methyl]phenyl]benzoyl]amino]ethylamino]butanoic acid is sourced from PubChem (CID 11307128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).