(3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid

C26H27N5O4 — CID 166325625

IUPAC(3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid
SMILESCc1ocnc1-c1cn(CCCCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C26H27N5O4/c1-18-26(27-17-35-18)23-16-31(30-29-23)14-6-5-9-24(32)28-22(15-25(33)34)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13,16-17,22H,5-6,9,14-15H2,1H3,(H,28,32)(H,33,34)/t22-/m0/s1
InChIKeyHHFWZQIKSVKFLA-QFIPXVFZSA-N
MW473.53 g/mol
LogP4.41
Rot. Bonds11

About (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid

(3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 166325625) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid
PubChem CID166325625
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name(3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid
SMILESCc1ocnc1-c1cn(CCCCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C26H27N5O4/c1-18-26(27-17-35-18)23-16-31(30-29-23)14-6-5-9-24(32)28-22(15-25(33)34)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13,16-17,22H,5-6,9,14-15H2,1H3,(H,28,32)(H,33,34)/t22-/m0/s1
InChIKeyHHFWZQIKSVKFLA-QFIPXVFZSA-N
XLogP4.41
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
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 (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid (CID 166325625) is (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid is Cc1ocnc1-c1cn(CCCCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is HHFWZQIKSVKFLA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-18-26(27-17-35-18)23-16-31(30-29-23)14-6-5-9-24(32)28-22(15-25(33)34)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13,16-17,22H,5-6,9,14-15H2,1H3,(H,28,32)(H,33,34)/t22-/m0/s1.
What are the key properties of (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid?
(3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[4-(5-methyl-1,3-oxazol-4-yl)triazol-1-yl]pentanoylamino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 166325625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).