N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide

C32H38N4O2 — CID 122494514

IUPACN-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide
SMILESCc1ccc([C@@H]2C[C@H]2NCC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C32H38N4O2/c1-23-7-11-27(12-8-23)28-22-30(28)34-16-15-29(32(38)36-19-17-33-18-20-36)35-31(37)21-24-9-13-26(14-10-24)25-5-3-2-4-6-25/h2-14,28-30,33-34H,15-22H2,1H3,(H,35,37)/t28-,29-,30+/m0/s1
InChIKeyHMSLAZQHDSTMQC-OIFRRMEBSA-N
MW510.68 g/mol
LogP3.66
Rot. Bonds10

About N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide

N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 122494514) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide
PubChem CID122494514
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC NameN-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide
SMILESCc1ccc([C@@H]2C[C@H]2NCC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C32H38N4O2/c1-23-7-11-27(12-8-23)28-22-30(28)34-16-15-29(32(38)36-19-17-33-18-20-36)35-31(37)21-24-9-13-26(14-10-24)25-5-3-2-4-6-25/h2-14,28-30,33-34H,15-22H2,1H3,(H,35,37)/t28-,29-,30+/m0/s1
InChIKeyHMSLAZQHDSTMQC-OIFRRMEBSA-N
XLogP3.66
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669
N-[(2S)-5-[[(2S)-2-(3-chloro-4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-phenylbenzamide
CID 122524377
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-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-pyridin-2-ylbenzamide
CID 159210981
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122460419
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-[1-(3-methylpiperazin-1-yl)-1-oxopentan-2-yl]-2-phenylacetamide
CID 119577162
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide (CID 122494514) is N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide is Cc1ccc([C@@H]2C[C@H]2NCC[C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCNCC2)cc1.
What is the InChIKey of N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide?
The InChIKey is HMSLAZQHDSTMQC-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-23-7-11-27(12-8-23)28-22-30(28)34-16-15-29(32(38)36-19-17-33-18-20-36)35-31(37)21-24-9-13-26(14-10-24)25-5-3-2-4-6-25/h2-14,28-30,33-34H,15-22H2,1H3,(H,35,37)/t28-,29-,30+/m0/s1.
What are the key properties of N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide?
N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 510.68 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylbutan-2-yl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 122494514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).