methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate

C33H40N4O5 — CID 69028630

IUPACmethyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)N(CCCN2CCN(C(=O)OC)CC2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H40N4O5/c1-41-31(38)28-15-9-16-29(25-28)34-32(39)36(19-10-18-35-21-23-37(24-22-35)33(40)42-2)20-17-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-16,25,30H,10,17-24H2,1-2H3,(H,34,39)
InChIKeyKPVKTAUYOXYXGZ-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.30
Rot. Bonds11

About methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate

methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 69028630) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate
PubChem CID69028630
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Namemethyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)N(CCCN2CCN(C(=O)OC)CC2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H40N4O5/c1-41-31(38)28-15-9-16-29(25-28)34-32(39)36(19-10-18-35-21-23-37(24-22-35)33(40)42-2)20-17-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-16,25,30H,10,17-24H2,1-2H3,(H,34,39)
InChIKeyKPVKTAUYOXYXGZ-UHFFFAOYSA-N
XLogP5.30
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-Morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 10604664
4-(3,4-Difluoro-phenyl)-3-{3-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627155
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
Methyl 3-{[(2-{1-[(3,5-dimethylanilino)carbonyl]-3-oxo-2-piperazinyl}acetyl)amino]methyl}benzoate
CID 2814472
Ethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 10651325
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 10874762
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid
CID 10983419
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035
1-(3-Carbomethoxyphenyl)-3-benzyl-quinazoline-2,4-dione
CID 14442114
3-[3-(3,3-Diphenylpropyl)-3-(2-morpholin-4-ylethyl)ureido]benzoic acid isopropyl ester
CID 16737152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate (CID 69028630) is methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate is COC(=O)c1cccc(NC(=O)N(CCCN2CCN(C(=O)OC)CC2)CCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is KPVKTAUYOXYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-41-31(38)28-15-9-16-29(25-28)34-32(39)36(19-10-18-35-21-23-37(24-22-35)33(40)42-2)20-17-30(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-9,11-16,25,30H,10,17-24H2,1-2H3,(H,34,39).
What are the key properties of methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate?
methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 69028630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).