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

C30H30N4O3 — CID 154660556

IUPAC3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CC=CCC1c1cccnc1)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C30H30N4O3/c35-28(22-14-15-22)32-25-12-6-10-23(19-25)29(36)33-26(18-21-8-2-1-3-9-21)30(37)34-17-5-4-13-27(34)24-11-7-16-31-20-24/h1-12,16,19-20,22,26-27H,13-15,17-18H2,(H,32,35)(H,33,36)/t26-,27?/m0/s1
InChIKeyKKSQEQZYDPLJPY-QBHOUYDASA-N
MW494.60 g/mol
LogP4.30
Rot. Bonds8

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

3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide (PubChem CID 154660556) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
PubChem CID154660556
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CC=CCC1c1cccnc1)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C30H30N4O3/c35-28(22-14-15-22)32-25-12-6-10-23(19-25)29(36)33-26(18-21-8-2-1-3-9-21)30(37)34-17-5-4-13-27(34)24-11-7-16-31-20-24/h1-12,16,19-20,22,26-27H,13-15,17-18H2,(H,32,35)(H,33,36)/t26-,27?/m0/s1
InChIKeyKKSQEQZYDPLJPY-QBHOUYDASA-N
XLogP4.30
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
4-chloro-N-[1-[3-(cyclopropanecarbonylamino)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55573094
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CID 155011720
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CID 71884193
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
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-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[3-[(2S)-2-[[2-oxo-2-[(2S)-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]anilino]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 177432120

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-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-(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) is 3-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC=CCC1c1cccnc1)c1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of 3-(cyclopropanecarbonylamino)-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 KKSQEQZYDPLJPY-QBHOUYDASA-N. The full InChI is InChI=1S/C30H30N4O3/c35-28(22-14-15-22)32-25-12-6-10-23(19-25)29(36)33-26(18-21-8-2-1-3-9-21)30(37)34-17-5-4-13-27(34)24-11-7-16-31-20-24/h1-12,16,19-20,22,26-27H,13-15,17-18H2,(H,32,35)(H,33,36)/t26-,27?/m0/s1.
What are the key properties of 3-(cyclopropanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide?
3-(cyclopropanecarbonylamino)-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 494.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylamino)-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 154660556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).