3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid

C31H34N4O5 — CID 90427342

IUPAC3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(CNC(CC(=O)O)Cc3ccccc3)cc2)c(=O)n(C)n1C)c1ccccc1
InChIInChI=1S/C31H34N4O5/c1-21(24-12-8-5-9-13-24)40-31(39)33-29-28(30(38)35(3)34(29)2)25-16-14-23(15-17-25)20-32-26(19-27(36)37)18-22-10-6-4-7-11-22/h4-17,21,26,32H,18-20H2,1-3H3,(H,33,39)(H,36,37)
InChIKeyKFWMAAJXPPFCNY-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.88
Rot. Bonds11

About 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid

3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid (PubChem CID 90427342) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid
PubChem CID90427342
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(CNC(CC(=O)O)Cc3ccccc3)cc2)c(=O)n(C)n1C)c1ccccc1
InChIInChI=1S/C31H34N4O5/c1-21(24-12-8-5-9-13-24)40-31(39)33-29-28(30(38)35(3)34(29)2)25-16-14-23(15-17-25)20-32-26(19-27(36)37)18-22-10-6-4-7-11-22/h4-17,21,26,32H,18-20H2,1-3H3,(H,33,39)(H,36,37)
InChIKeyKFWMAAJXPPFCNY-UHFFFAOYSA-N
XLogP4.88
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
CID 90427471
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
CID 172722238
[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
CID 100926536
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 90427394
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid?
The IUPAC name of 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid (CID 90427342) is 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid is CC(OC(=O)Nc1c(-c2ccc(CNC(CC(=O)O)Cc3ccccc3)cc2)c(=O)n(C)n1C)c1ccccc1.
What is the InChIKey of 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid?
The InChIKey is KFWMAAJXPPFCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-21(24-12-8-5-9-13-24)40-31(39)33-29-28(30(38)35(3)34(29)2)25-16-14-23(15-17-25)20-32-26(19-27(36)37)18-22-10-6-4-7-11-22/h4-17,21,26,32H,18-20H2,1-3H3,(H,33,39)(H,36,37).
What are the key properties of 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid?
3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid has a molecular weight of 542.64 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 90427342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).