N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide

C33H40N4O2 — CID 122494470

IUPACN-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C33H40N4O2/c1-24-10-12-27(13-11-24)29-23-31(29)35-18-6-5-9-30(33(39)37-21-19-34-20-22-37)36-32(38)28-16-14-26(15-17-28)25-7-3-2-4-8-25/h2-4,7-8,10-17,29-31,34-35H,5-6,9,18-23H2,1H3,(H,36,38)/t29-,30-,31+/m0/s1
InChIKeyDZMFHKFYLIKURO-RWSKJCERSA-N
MW524.71 g/mol
LogP4.51
Rot. Bonds11

About N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide

N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide (PubChem CID 122494470) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
PubChem CID122494470
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC NameN-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C33H40N4O2/c1-24-10-12-27(13-11-24)29-23-31(29)35-18-6-5-9-30(33(39)37-21-19-34-20-22-37)36-32(38)28-16-14-26(15-17-28)25-7-3-2-4-8-25/h2-4,7-8,10-17,29-31,34-35H,5-6,9,18-23H2,1H3,(H,36,38)/t29-,30-,31+/m0/s1
InChIKeyDZMFHKFYLIKURO-RWSKJCERSA-N
XLogP4.51
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.51
H-Bond Donors ≤ 53
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)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 122494514
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide
CID 122524377
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
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)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
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)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]benzamide
CID 145307975
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-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
CID 157180412
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-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 157180414

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide (CID 122494470) is N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide is Cc1ccc([C@@H]2C[C@H]2NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCNCC2)cc1.
What is the InChIKey of N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide?
The InChIKey is DZMFHKFYLIKURO-RWSKJCERSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-24-10-12-27(13-11-24)29-23-31(29)35-18-6-5-9-30(33(39)37-21-19-34-20-22-37)36-32(38)28-16-14-26(15-17-28)25-7-3-2-4-8-25/h2-4,7-8,10-17,29-31,34-35H,5-6,9,18-23H2,1H3,(H,36,38)/t29-,30-,31+/m0/s1.
What are the key properties of N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide?
N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide has a molecular weight of 524.71 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 122494470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).