2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid

C37H29N3O4 — CID 69206372

IUPAC2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(-c2cccnc2)cc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C37H29N3O4/c41-35-21-30-6-2-1-5-29(30)20-33(35)36(42)40(24-26-11-15-28(16-12-26)32-8-4-18-39-23-32)34(37(43)44)19-25-9-13-27(14-10-25)31-7-3-17-38-22-31/h1-18,20-23,34,41H,19,24H2,(H,43,44)
InChIKeyIXMXCNDTAIQXRT-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.01
Rot. Bonds9

About 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid

2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid (PubChem CID 69206372) has the molecular formula C37H29N3O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
PubChem CID69206372
Molecular FormulaC37H29N3O4
Molecular Weight579.66 g/mol
Exact Mass579.22
IUPAC Name2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(-c2cccnc2)cc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C37H29N3O4/c41-35-21-30-6-2-1-5-29(30)20-33(35)36(42)40(24-26-11-15-28(16-12-26)32-8-4-18-39-23-32)34(37(43)44)19-25-9-13-27(14-10-25)31-7-3-17-38-22-31/h1-18,20-23,34,41H,19,24H2,(H,43,44)
InChIKeyIXMXCNDTAIQXRT-UHFFFAOYSA-N
XLogP7.01
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 11157478
(2R)-2-amino-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 131872302
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
(2S)-2-[(2,4-dichlorobenzoyl)-(naphthalen-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 10140527
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58717737
3-[4-[2,4-bis(4-phenylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 67990643
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[methoxycarbonyl-(5-pyridin-3-yl-1-benzofuran-2-yl)amino]-3-phenylpropanoic acid
CID 69426992
2-[amino(pyridine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 174613467
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
(2S)-2-[[(E)-3-(6-chloro-3-pyridinyl)prop-2-enoyl]-[(4-pyridin-3-ylphenyl)methyl]amino]-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 46208168

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
The IUPAC name of 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid (CID 69206372) is 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
The canonical SMILES for 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid is O=C(O)C(Cc1ccc(-c2cccnc2)cc1)N(Cc1ccc(-c2cccnc2)cc1)C(=O)c1cc2ccccc2cc1O.
What is the InChIKey of 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
The InChIKey is IXMXCNDTAIQXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O4/c41-35-21-30-6-2-1-5-29(30)20-33(35)36(42)40(24-26-11-15-28(16-12-26)32-8-4-18-39-23-32)34(37(43)44)19-25-9-13-27(14-10-25)31-7-3-17-38-22-31/h1-18,20-23,34,41H,19,24H2,(H,43,44).
What are the key properties of 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?
2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid has a molecular weight of 579.66 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid is sourced from PubChem (CID 69206372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).