2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

C28H31N3O4 — CID 123510366

IUPAC2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESCC(CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(C)(C)Cc1cccnc1)C(=O)O
InChIInChI=1S/C28H31N3O4/c1-19(27(34)35)16-24(26(33)31-28(2,3)17-20-8-7-15-29-18-20)30-25(32)23-13-11-22(12-14-23)21-9-5-4-6-10-21/h4-15,18-19,24H,16-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyMPRCWPWJHCNMJN-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.10
Rot. Bonds10

About 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid

2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (PubChem CID 123510366) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
PubChem CID123510366
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
SMILESCC(CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(C)(C)Cc1cccnc1)C(=O)O
InChIInChI=1S/C28H31N3O4/c1-19(27(34)35)16-24(26(33)31-28(2,3)17-20-8-7-15-29-18-20)30-25(32)23-13-11-22(12-14-23)21-9-5-4-6-10-21/h4-15,18-19,24H,16-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyMPRCWPWJHCNMJN-UHFFFAOYSA-N
XLogP4.10
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid with MolForge

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Related Compounds

N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-pyridin-3-ylbenzamide
CID 126627278
2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 123592350
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
4-chloro-N-[4-methyl-1-oxo-1-(2-pyridin-3-ylethylamino)pentan-2-yl]benzamide
CID 55554912
2-(4-phenylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 4512766
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
2-methyl-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 62674452
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid (CID 123510366) is 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is CC(CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(C)(C)Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
The InChIKey is MPRCWPWJHCNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19(27(34)35)16-24(26(33)31-28(2,3)17-20-8-7-15-29-18-20)30-25(32)23-13-11-22(12-14-23)21-9-5-4-6-10-21/h4-15,18-19,24H,16-17H2,1-3H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid?
2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methyl-1-pyridin-3-ylpropan-2-yl)amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 123510366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).