ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate

C32H36N2O4 — CID 169494223

IUPACethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Cc2ccc(N(Cc3cccc(C)c3)C(=O)C3CCCC3)cc2)cc1
InChIInChI=1S/C32H36N2O4/c1-3-38-32(37)28-15-11-25(12-16-28)21-33-30(35)20-24-13-17-29(18-14-24)34(31(36)27-9-4-5-10-27)22-26-8-6-7-23(2)19-26/h6-8,11-19,27H,3-5,9-10,20-22H2,1-2H3,(H,33,35)
InChIKeyNJNDMPVWCDGKPR-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.75
Rot. Bonds10

About ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate

ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate (PubChem CID 169494223) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate
PubChem CID169494223
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Nameethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)Cc2ccc(N(Cc3cccc(C)c3)C(=O)C3CCCC3)cc2)cc1
InChIInChI=1S/C32H36N2O4/c1-3-38-32(37)28-15-11-25(12-16-28)21-33-30(35)20-24-13-17-29(18-14-24)34(31(36)27-9-4-5-10-27)22-26-8-6-7-23(2)19-26/h6-8,11-19,27H,3-5,9-10,20-22H2,1-2H3,(H,33,35)
InChIKeyNJNDMPVWCDGKPR-UHFFFAOYSA-N
XLogP5.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate (CID 169494223) is ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)Cc2ccc(N(Cc3cccc(C)c3)C(=O)C3CCCC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate?
The InChIKey is NJNDMPVWCDGKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-38-32(37)28-15-11-25(12-16-28)21-33-30(35)20-24-13-17-29(18-14-24)34(31(36)27-9-4-5-10-27)22-26-8-6-7-23(2)19-26/h6-8,11-19,27H,3-5,9-10,20-22H2,1-2H3,(H,33,35).
What are the key properties of ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate?
ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate has a molecular weight of 512.65 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-[4-[cyclopentanecarbonyl-[(3-methylphenyl)methyl]amino]phenyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 169494223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).