3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

C31H29F2N7O4 — CID 66900406

IUPAC3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nn1Cc1c(F)cc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C31H29F2N7O4/c1-2-8-20-16-27(30(42)34-26(28(41)31(43)44)13-18-9-4-3-5-10-18)37-40(20)17-23-24(32)14-19(15-25(23)33)21-11-6-7-12-22(21)29-35-38-39-36-29/h3-7,9-12,14-16,26,28,41H,2,8,13,17H2,1H3,(H,34,42)(H,43,44)(H,35,36,38,39)
InChIKeyVXRRLTWSGIOQCL-UHFFFAOYSA-N
MW601.61 g/mol
LogP3.80
Rot. Bonds12

About 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66900406) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID66900406
Molecular FormulaC31H29F2N7O4
Molecular Weight601.61 g/mol
Exact Mass601.22
IUPAC Name3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nn1Cc1c(F)cc(-c2ccccc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C31H29F2N7O4/c1-2-8-20-16-27(30(42)34-26(28(41)31(43)44)13-18-9-4-3-5-10-18)37-40(20)17-23-24(32)14-19(15-25(23)33)21-11-6-7-12-22(21)29-35-38-39-36-29/h3-7,9-12,14-16,26,28,41H,2,8,13,17H2,1H3,(H,34,42)(H,43,44)(H,35,36,38,39)
InChIKeyVXRRLTWSGIOQCL-UHFFFAOYSA-N
XLogP3.80
TPSA158.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-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
(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 58102914
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66758847
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
CID 19799547
butyl (3R)-4-(2-fluorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757972
5-butyl-N-(2-methoxyethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799521
3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 71074172
propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757492

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 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) is 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nn1Cc1c(F)cc(-c2ccccc2-c2nn[nH]n2)cc1F.
What is the InChIKey of 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is VXRRLTWSGIOQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O4/c1-2-8-20-16-27(30(42)34-26(28(41)31(43)44)13-18-9-4-3-5-10-18)37-40(20)17-23-24(32)14-19(15-25(23)33)21-11-6-7-12-22(21)29-35-38-39-36-29/h3-7,9-12,14-16,26,28,41H,2,8,13,17H2,1H3,(H,34,42)(H,43,44)(H,35,36,38,39).
What are the key properties of 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 601.61 g/mol, XLogP of 3.80, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66900406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).