3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C28H29N5O5 — CID 22591846

IUPAC3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1cccc(CNC(=O)Nc2cccc(N3CC(C(=O)NC(CC(=O)O)c4cccnc4)CC3=O)c2)c1
InChIInChI=1S/C28H29N5O5/c1-18-5-2-6-19(11-18)15-30-28(38)31-22-8-3-9-23(13-22)33-17-21(12-25(33)34)27(37)32-24(14-26(35)36)20-7-4-10-29-16-20/h2-11,13,16,21,24H,12,14-15,17H2,1H3,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyGQAZOVVEOYHYJI-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.40
Rot. Bonds9

About 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591846) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591846
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESCc1cccc(CNC(=O)Nc2cccc(N3CC(C(=O)NC(CC(=O)O)c4cccnc4)CC3=O)c2)c1
InChIInChI=1S/C28H29N5O5/c1-18-5-2-6-19(11-18)15-30-28(38)31-22-8-3-9-23(13-22)33-17-21(12-25(33)34)27(37)32-24(14-26(35)36)20-7-4-10-29-16-20/h2-11,13,16,21,24H,12,14-15,17H2,1H3,(H,32,37)(H,35,36)(H2,30,31,38)
InChIKeyGQAZOVVEOYHYJI-UHFFFAOYSA-N
XLogP3.40
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821
3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591797
3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591836
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
(3R)-1-(3-acetamidophenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727160
3-(3-fluorophenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 22591850
(3R)-1-(3-acetamidophenyl)-N-benzyl-5-oxopyrrolidine-3-carboxamide
CID 92727126
(3R)-1-(3,5-dimethylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28893428
(3S)-1-(4-methylphenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 33278455
1-(3-methylphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 45010553
methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 139974639

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591846) is 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is Cc1cccc(CNC(=O)Nc2cccc(N3CC(C(=O)NC(CC(=O)O)c4cccnc4)CC3=O)c2)c1.
What is the InChIKey of 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is GQAZOVVEOYHYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-18-5-2-6-19(11-18)15-30-28(38)31-22-8-3-9-23(13-22)33-17-21(12-25(33)34)27(37)32-24(14-26(35)36)20-7-4-10-29-16-20/h2-11,13,16,21,24H,12,14-15,17H2,1H3,(H,32,37)(H,35,36)(H2,30,31,38).
What are the key properties of 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 515.57 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).