benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate

C31H34N4O5 — CID 71452639

IUPACbenzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate
SMILESCc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C31H34N4O5/c1-23-9-8-14-26(21-23)32-31(39)33-27(15-16-28(36)40-22-24-10-4-2-5-11-24)30(38)35-19-17-34(18-20-35)29(37)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H2,32,33,39)/t27-/m1/s1
InChIKeyAQFOKRQZUHTMCC-HHHXNRCGSA-N
MW542.64 g/mol
LogP3.99
Rot. Bonds9

About benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate

benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate (PubChem CID 71452639) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate
PubChem CID71452639
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Namebenzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate
SMILESCc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C31H34N4O5/c1-23-9-8-14-26(21-23)32-31(39)33-27(15-16-28(36)40-22-24-10-4-2-5-11-24)30(38)35-19-17-34(18-20-35)29(37)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H2,32,33,39)/t27-/m1/s1
InChIKeyAQFOKRQZUHTMCC-HHHXNRCGSA-N
XLogP3.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate?
The IUPAC name of benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate (CID 71452639) is benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate is Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate?
The InChIKey is AQFOKRQZUHTMCC-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-23-9-8-14-26(21-23)32-31(39)33-27(15-16-28(36)40-22-24-10-4-2-5-11-24)30(38)35-19-17-34(18-20-35)29(37)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H2,32,33,39)/t27-/m1/s1.
What are the key properties of benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate?
benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate has a molecular weight of 542.64 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-(4-benzoylpiperazin-1-yl)-4-[(3-methylphenyl)carbamoylamino]-5-oxopentanoate is sourced from PubChem (CID 71452639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).