N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide

C32H38N4O2 — CID 159210981

IUPACN-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-c3ccccn3)cc2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C32H38N4O2/c1-23-10-12-24(13-11-23)27-22-30(27)34-19-7-9-29(32(38)36-20-5-2-6-21-36)35-31(37)26-16-14-25(15-17-26)28-8-3-4-18-33-28/h3-4,8,10-18,27,29-30,34H,2,5-7,9,19-22H2,1H3,(H,35,37)/t27-,29-,30+/m0/s1
InChIKeyHOLNNAXMWHMIJX-LOAGWBBBSA-N
MW510.68 g/mol
LogP5.09
Rot. Bonds10

About N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide

N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide (PubChem CID 159210981) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
PubChem CID159210981
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC NameN-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-c3ccccn3)cc2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C32H38N4O2/c1-23-10-12-24(13-11-23)27-22-30(27)34-19-7-9-29(32(38)36-20-5-2-6-21-36)35-31(37)26-16-14-25(15-17-26)28-8-3-4-18-33-28/h3-4,8,10-18,27,29-30,34H,2,5-7,9,19-22H2,1H3,(H,35,37)/t27-,29-,30+/m0/s1
InChIKeyHOLNNAXMWHMIJX-LOAGWBBBSA-N
XLogP5.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide?
The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide (CID 159210981) is N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide?
The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-c3ccccn3)cc2)C(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide?
The InChIKey is HOLNNAXMWHMIJX-LOAGWBBBSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-23-10-12-24(13-11-23)27-22-30(27)34-19-7-9-29(32(38)36-20-5-2-6-21-36)35-31(37)26-16-14-25(15-17-26)28-8-3-4-18-33-28/h3-4,8,10-18,27,29-30,34H,2,5-7,9,19-22H2,1H3,(H,35,37)/t27-,29-,30+/m0/s1.
What are the key properties of N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide?
N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide has a molecular weight of 510.68 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide is sourced from PubChem (CID 159210981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).