4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide

C41H54N4O3 — CID 46237825

IUPAC4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2)cc1
InChIInChI=1S/C41H54N4O3/c1-32-11-13-35(14-12-32)36-15-17-37(18-16-36)39(46)43-41(21-5-6-22-41)40(47)42-38(30-33-8-3-2-4-9-33)10-7-23-44-24-26-45(27-25-44)31-34-19-28-48-29-20-34/h2-4,8-9,11-18,34,38H,5-7,10,19-31H2,1H3,(H,42,47)(H,43,46)/t38-/m0/s1
InChIKeyOTCVPAOGBITYCE-LHEWISCISA-N
MW650.91 g/mol
LogP6.26
Rot. Bonds13

About 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide

4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide (PubChem CID 46237825) has the molecular formula C41H54N4O3 and a molecular weight of 650.91 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide
PubChem CID46237825
Molecular FormulaC41H54N4O3
Molecular Weight650.91 g/mol
Exact Mass650.42
IUPAC Name4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2)cc1
InChIInChI=1S/C41H54N4O3/c1-32-11-13-35(14-12-32)36-15-17-37(18-16-36)39(46)43-41(21-5-6-22-41)40(47)42-38(30-33-8-3-2-4-9-33)10-7-23-44-24-26-45(27-25-44)31-34-19-28-48-29-20-34/h2-4,8-9,11-18,34,38H,5-7,10,19-31H2,1H3,(H,42,47)(H,43,46)/t38-/m0/s1
InChIKeyOTCVPAOGBITYCE-LHEWISCISA-N
XLogP6.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide?
The IUPAC name of 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide (CID 46237825) is 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide is Cc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide?
The InChIKey is OTCVPAOGBITYCE-LHEWISCISA-N. The full InChI is InChI=1S/C41H54N4O3/c1-32-11-13-35(14-12-32)36-15-17-37(18-16-36)39(46)43-41(21-5-6-22-41)40(47)42-38(30-33-8-3-2-4-9-33)10-7-23-44-24-26-45(27-25-44)31-34-19-28-48-29-20-34/h2-4,8-9,11-18,34,38H,5-7,10,19-31H2,1H3,(H,42,47)(H,43,46)/t38-/m0/s1.
What are the key properties of 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide?
4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 650.91 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 46237825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).