ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate

C35H39N3O6 — CID 23989361

IUPACethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2C(c3ccccc3)C(C(=O)OC)C(c3ccccc3)N2C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C35H39N3O6/c1-3-44-35(42)37-21-19-27(20-22-37)36-33(40)32-29(25-15-9-5-10-16-25)30(34(41)43-2)31(26-17-11-6-12-18-26)38(32)28(39)23-24-13-7-4-8-14-24/h4-18,27,29-32H,3,19-23H2,1-2H3,(H,36,40)
InChIKeyXHHLTBZTKRUDBF-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.49
Rot. Bonds8

About ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 23989361) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID23989361
Molecular FormulaC35H39N3O6
Molecular Weight597.71 g/mol
Exact Mass597.28
IUPAC Nameethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2C(c3ccccc3)C(C(=O)OC)C(c3ccccc3)N2C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C35H39N3O6/c1-3-44-35(42)37-21-19-27(20-22-37)36-33(40)32-29(25-15-9-5-10-16-25)30(34(41)43-2)31(26-17-11-6-12-18-26)38(32)28(39)23-24-13-7-4-8-14-24/h4-18,27,29-32H,3,19-23H2,1-2H3,(H,36,40)
InChIKeyXHHLTBZTKRUDBF-UHFFFAOYSA-N
XLogP4.49
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 47897958
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-[1-(2-phenylacetyl)piperidin-4-yl]propanamide
CID 110820721
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
methyl 5-(cyclopropylmethylcarbamoyl)-1-(morpholine-4-carbonyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23741153
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-phenylacetamide
CID 108551305
ethyl 4-[[2-[methyl(phenyl)carbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 109138897
ethyl N-[1-(benzylcarbamoyl)piperidin-4-yl]carbamate
CID 110821710
ethyl 4-[[2-(3-phenylpropylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate (CID 23989361) is ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2C(c3ccccc3)C(C(=O)OC)C(c3ccccc3)N2C(=O)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is XHHLTBZTKRUDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-3-44-35(42)37-21-19-27(20-22-37)36-33(40)32-29(25-15-9-5-10-16-25)30(34(41)43-2)31(26-17-11-6-12-18-26)38(32)28(39)23-24-13-7-4-8-14-24/h4-18,27,29-32H,3,19-23H2,1-2H3,(H,36,40).
What are the key properties of ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 23989361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).