4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide

C28H38N4O2 — CID 163913676

IUPAC4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](CCCN[C@H]2C[C@@H]2c2ccc(C)cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C28H38N4O2/c1-20-6-10-22(11-7-20)24-19-26(24)29-14-4-5-25(28(34)32-17-15-31(3)16-18-32)30-27(33)23-12-8-21(2)9-13-23/h6-13,24-26,29H,4-5,14-19H2,1-3H3,(H,30,33)/t24-,25+,26+/m1/s1
InChIKeyQUJMLLWYRVLKGQ-ZNZIZOMTSA-N
MW462.64 g/mol
LogP3.10
Rot. Bonds9

About 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide

4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide (PubChem CID 163913676) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
PubChem CID163913676
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](CCCN[C@H]2C[C@@H]2c2ccc(C)cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C28H38N4O2/c1-20-6-10-22(11-7-20)24-19-26(24)29-14-4-5-25(28(34)32-17-15-31(3)16-18-32)30-27(33)23-12-8-21(2)9-13-23/h6-13,24-26,29H,4-5,14-19H2,1-3H3,(H,30,33)/t24-,25+,26+/m1/s1
InChIKeyQUJMLLWYRVLKGQ-ZNZIZOMTSA-N
XLogP3.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.10
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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Related Compounds

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 122494497
4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
CID 157180412
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 157180414
N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 159328198
4-(1,2-dihydrotriazol-3-yl)-N-[(2S)-5-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 129124972
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide
CID 157442389
N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
CID 159210981
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 122460536
1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
CID 158554042
4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide
CID 157442390

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide (CID 163913676) is 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide is Cc1ccc(C(=O)N[C@@H](CCCN[C@H]2C[C@@H]2c2ccc(C)cc2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide?
The InChIKey is QUJMLLWYRVLKGQ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-20-6-10-22(11-7-20)24-19-26(24)29-14-4-5-25(28(34)32-17-15-31(3)16-18-32)30-27(33)23-12-8-21(2)9-13-23/h6-13,24-26,29H,4-5,14-19H2,1-3H3,(H,30,33)/t24-,25+,26+/m1/s1.
What are the key properties of 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide?
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide has a molecular weight of 462.64 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 163913676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).