(2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C32H31N3O4 — CID 11341398

IUPAC(2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCc1ccc(C2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4ccnc5ccccc45)cc3)C(=O)O)CCCC2)cc1
InChIInChI=1S/C32H31N3O4/c1-21-8-12-23(13-9-21)32(17-4-5-18-32)31(39)35-28(30(37)38)20-22-10-14-24(15-11-22)34-29(36)26-16-19-33-27-7-3-2-6-25(26)27/h2-3,6-16,19,28H,4-5,17-18,20H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t28-/m0/s1
InChIKeyZBHZITCABYHDJY-NDEPHWFRSA-N
MW521.62 g/mol
LogP5.42
Rot. Bonds8

About (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11341398) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11341398
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name(2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCc1ccc(C2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4ccnc5ccccc45)cc3)C(=O)O)CCCC2)cc1
InChIInChI=1S/C32H31N3O4/c1-21-8-12-23(13-9-21)32(17-4-5-18-32)31(39)35-28(30(37)38)20-22-10-14-24(15-11-22)34-29(36)26-16-19-33-27-7-3-2-6-25(26)27/h2-3,6-16,19,28H,4-5,17-18,20H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t28-/m0/s1
InChIKeyZBHZITCABYHDJY-NDEPHWFRSA-N
XLogP5.42
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11341398) is (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is Cc1ccc(C2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4ccnc5ccccc45)cc3)C(=O)O)CCCC2)cc1.
What is the InChIKey of (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is ZBHZITCABYHDJY-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-21-8-12-23(13-9-21)32(17-4-5-18-32)31(39)35-28(30(37)38)20-22-10-14-24(15-11-22)34-29(36)26-16-19-33-27-7-3-2-6-25(26)27/h2-3,6-16,19,28H,4-5,17-18,20H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11341398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).