2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid

C30H32N4O5 — CID 70856234

IUPAC2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCC(=O)NC(CC1C=CC(c2ccc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)=CC1)C(=O)O
InChIInChI=1S/C30H32N4O5/c1-19(22-7-5-4-6-8-22)39-30(38)33-28-26(18-31-34(28)3)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-27(29(36)37)32-20(2)35/h4-9,11-16,18-19,21,27H,10,17H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t19-,21?,27?/m1/s1
InChIKeyCLDPHTZJRUTHCG-YYIDUCOTSA-N
MW528.61 g/mol
LogP5.34
Rot. Bonds9

About 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid

2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 70856234) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID70856234
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCC(=O)NC(CC1C=CC(c2ccc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)=CC1)C(=O)O
InChIInChI=1S/C30H32N4O5/c1-19(22-7-5-4-6-8-22)39-30(38)33-28-26(18-31-34(28)3)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-27(29(36)37)32-20(2)35/h4-9,11-16,18-19,21,27H,10,17H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t19-,21?,27?/m1/s1
InChIKeyCLDPHTZJRUTHCG-YYIDUCOTSA-N
XLogP5.34
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid (CID 70856234) is 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid is CC(=O)NC(CC1C=CC(c2ccc(-c3cnn(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)=CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is CLDPHTZJRUTHCG-YYIDUCOTSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-19(22-7-5-4-6-8-22)39-30(38)33-28-26(18-31-34(28)3)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-27(29(36)37)32-20(2)35/h4-9,11-16,18-19,21,27H,10,17H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t19-,21?,27?/m1/s1.
What are the key properties of 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 528.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 70856234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).