(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid

C30H29N3O4 — CID 10255237

IUPAC(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1
InChIKeyBQGQVBGSESRXLR-NRFANRHFSA-N
MW495.58 g/mol
LogP6.09
Rot. Bonds8

About (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid

(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 10255237) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
PubChem CID10255237
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1
InChIKeyBQGQVBGSESRXLR-NRFANRHFSA-N
XLogP6.09
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid (CID 10255237) is (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is BQGQVBGSESRXLR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid?
(3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 495.58 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 10255237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).