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

C31H29N3O4 — CID 11214340

IUPAC(2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccnc2ccccc12
InChIInChI=1S/C31H29N3O4/c35-28(25-16-19-32-26-11-5-4-10-24(25)26)33-23-14-12-21(13-15-23)20-27(29(36)37)34-30(38)31(17-6-7-18-31)22-8-2-1-3-9-22/h1-5,8-16,19,27H,6-7,17-18,20H2,(H,33,35)(H,34,38)(H,36,37)/t27-/m0/s1
InChIKeyDXHVPEAORASDDI-MHZLTWQESA-N
MW507.59 g/mol
LogP5.11
Rot. Bonds8

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

(2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11214340) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11214340
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name(2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccnc2ccccc12
InChIInChI=1S/C31H29N3O4/c35-28(25-16-19-32-26-11-5-4-10-24(25)26)33-23-14-12-21(13-15-23)20-27(29(36)37)34-30(38)31(17-6-7-18-31)22-8-2-1-3-9-22/h1-5,8-16,19,27H,6-7,17-18,20H2,(H,33,35)(H,34,38)(H,36,37)/t27-/m0/s1
InChIKeyDXHVPEAORASDDI-MHZLTWQESA-N
XLogP5.11
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11214340) is (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccnc2ccccc12.
What is the InChIKey of (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is DXHVPEAORASDDI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29N3O4/c35-28(25-16-19-32-26-11-5-4-10-24(25)26)33-23-14-12-21(13-15-23)20-27(29(36)37)34-30(38)31(17-6-7-18-31)22-8-2-1-3-9-22/h1-5,8-16,19,27H,6-7,17-18,20H2,(H,33,35)(H,34,38)(H,36,37)/t27-/m0/s1.
What are the key properties of (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-phenylcyclopentanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11214340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).