3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide

C29H31N5O3 — CID 154660524

IUPAC3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
SMILESNCCC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC=CCC2c2cccnc2)c1
InChIInChI=1S/C29H31N5O3/c30-15-14-27(35)32-24-12-6-10-22(19-24)28(36)33-25(18-21-8-2-1-3-9-21)29(37)34-17-5-4-13-26(34)23-11-7-16-31-20-23/h1-12,16,19-20,25-26H,13-15,17-18,30H2,(H,32,35)(H,33,36)/t25-,26?/m0/s1
InChIKeyFUIILTABOAUYTD-PMCHYTPCSA-N
MW497.60 g/mol
LogP3.24
Rot. Bonds9

About 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide

3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide (PubChem CID 154660524) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
PubChem CID154660524
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
SMILESNCCC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC=CCC2c2cccnc2)c1
InChIInChI=1S/C29H31N5O3/c30-15-14-27(35)32-24-12-6-10-22(19-24)28(36)33-25(18-21-8-2-1-3-9-21)29(37)34-17-5-4-13-26(34)23-11-7-16-31-20-23/h1-12,16,19-20,25-26H,13-15,17-18,30H2,(H,32,35)(H,33,36)/t25-,26?/m0/s1
InChIKeyFUIILTABOAUYTD-PMCHYTPCSA-N
XLogP3.24
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660556
3-(cyclobutanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660580
4-fluoro-3-methoxy-N-[(2R)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 162371147
N-[3-[(3R)-3-(naphthalen-2-ylmethyl)-4-oxo-4-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]butanamide
CID 163817110
3-[4-(butanoylamino)butanoylamino]-N-[(1S)-2-oxo-1-phenyl-2-[2-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide;molecular hydrogen
CID 177166745
3-(butanoylamino)-N-[1-oxo-1-(2-quinolin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 162371146
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 119483544
N-[1-(azocan-1-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 71884193
N-[1-[(4-aminocyclohexyl)amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119474703
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339
3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 70202825

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide (CID 154660524) is 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide is NCCC(=O)Nc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC=CCC2c2cccnc2)c1.
What is the InChIKey of 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
The InChIKey is FUIILTABOAUYTD-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H31N5O3/c30-15-14-27(35)32-24-12-6-10-22(19-24)28(36)33-25(18-21-8-2-1-3-9-21)29(37)34-17-5-4-13-26(34)23-11-7-16-31-20-23/h1-12,16,19-20,25-26H,13-15,17-18,30H2,(H,32,35)(H,33,36)/t25-,26?/m0/s1.
What are the key properties of 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropanoylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 154660524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).