2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid

C30H30N8O4 — CID 67390223

IUPAC2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
SMILESCCCn1nc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N8O4/c1-2-16-38-25(18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-33-36-37-34-27)32-28(35-38)29(40)31-24(26(39)30(41)42)17-19-8-4-3-5-9-19/h3-15,24,26,39H,2,16-18H2,1H3,(H,31,40)(H,41,42)(H,33,34,36,37)
InChIKeyOEURBNHITRFOOF-UHFFFAOYSA-N
MW566.62 g/mol
LogP2.91
Rot. Bonds12

About 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid

2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid (PubChem CID 67390223) has the molecular formula C30H30N8O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
PubChem CID67390223
Molecular FormulaC30H30N8O4
Molecular Weight566.62 g/mol
Exact Mass566.24
IUPAC Name2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
SMILESCCCn1nc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N8O4/c1-2-16-38-25(18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-33-36-37-34-27)32-28(35-38)29(40)31-24(26(39)30(41)42)17-19-8-4-3-5-9-19/h3-15,24,26,39H,2,16-18H2,1H3,(H,31,40)(H,41,42)(H,33,34,36,37)
InChIKeyOEURBNHITRFOOF-UHFFFAOYSA-N
XLogP2.91
TPSA171.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R)-2-hydroxy-4-phenyl-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 68594698
2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 44625483
N,1-di(propan-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917420
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917661
3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66900406
N-ethyl-1-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917467
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
N-cyclohexyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917788
1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19903830
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid (CID 67390223) is 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid is CCCn1nc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
The InChIKey is OEURBNHITRFOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O4/c1-2-16-38-25(18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-33-36-37-34-27)32-28(35-38)29(40)31-24(26(39)30(41)42)17-19-8-4-3-5-9-19/h3-15,24,26,39H,2,16-18H2,1H3,(H,31,40)(H,41,42)(H,33,34,36,37).
What are the key properties of 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid has a molecular weight of 566.62 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenyl-3-[[1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67390223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).