3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid

C31H38N4O4 — CID 10143202

IUPAC3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid
SMILESCCCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H38N4O4/c1-2-3-13-26(34-29(36)15-8-10-21-33-28-14-7-9-20-32-28)31(39)35-27(22-30(37)38)25-18-16-24(17-19-25)23-11-5-4-6-12-23/h4-7,9,11-12,14,16-20,26-27H,2-3,8,10,13,15,21-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)/t26-,27?/m0/s1
InChIKeyNIDKKNKVEVPZID-QBHOUYDASA-N
MW530.67 g/mol
LogP5.34
Rot. Bonds16

About 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid (PubChem CID 10143202) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid
PubChem CID10143202
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid
SMILESCCCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H38N4O4/c1-2-3-13-26(34-29(36)15-8-10-21-33-28-14-7-9-20-32-28)31(39)35-27(22-30(37)38)25-18-16-24(17-19-25)23-11-5-4-6-12-23/h4-7,9,11-12,14,16-20,26-27H,2-3,8,10,13,15,21-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)/t26-,27?/m0/s1
InChIKeyNIDKKNKVEVPZID-QBHOUYDASA-N
XLogP5.34
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid (CID 10143202) is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid is CCCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid?
The InChIKey is NIDKKNKVEVPZID-QBHOUYDASA-N. The full InChI is InChI=1S/C31H38N4O4/c1-2-3-13-26(34-29(36)15-8-10-21-33-28-14-7-9-20-32-28)31(39)35-27(22-30(37)38)25-18-16-24(17-19-25)23-11-5-4-6-12-23/h4-7,9,11-12,14,16-20,26-27H,2-3,8,10,13,15,21-22H2,1H3,(H,32,33)(H,34,36)(H,35,39)(H,37,38)/t26-,27?/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid has a molecular weight of 530.67 g/mol, XLogP of 5.34, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 10143202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).