cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate

C34H40N2O6 — CID 101142993

IUPACcyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)OC1CCCC1)c1ccccc1)C(=O)OC1CCCC1
InChIInChI=1S/C34H40N2O6/c1-23(37)29(33(39)41-27-17-9-10-18-27)21-35-31(25-13-5-3-6-14-25)32(26-15-7-4-8-16-26)36-22-30(24(2)38)34(40)42-28-19-11-12-20-28/h3-8,13-16,21-22,27-32H,9-12,17-20H2,1-2H3/b35-21+,36-22+/t29?,30?,31-,32-/m0/s1
InChIKeyGAFPHZVHOFDJFP-MJJSZIIUSA-N
MW572.70 g/mol
LogP5.99
Rot. Bonds13

About cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate

cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate (PubChem CID 101142993) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Namecyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate
PubChem CID101142993
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Namecyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)OC1CCCC1)c1ccccc1)C(=O)OC1CCCC1
InChIInChI=1S/C34H40N2O6/c1-23(37)29(33(39)41-27-17-9-10-18-27)21-35-31(25-13-5-3-6-14-25)32(26-15-7-4-8-16-26)36-22-30(24(2)38)34(40)42-28-19-11-12-20-28/h3-8,13-16,21-22,27-32H,9-12,17-20H2,1-2H3/b35-21+,36-22+/t29?,30?,31-,32-/m0/s1
InChIKeyGAFPHZVHOFDJFP-MJJSZIIUSA-N
XLogP5.99
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
The IUPAC name of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate (CID 101142993) is cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate.
What is the SMILES notation for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
The canonical SMILES for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate is CC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)OC1CCCC1)c1ccccc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
The InChIKey is GAFPHZVHOFDJFP-MJJSZIIUSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-23(37)29(33(39)41-27-17-9-10-18-27)21-35-31(25-13-5-3-6-14-25)32(26-15-7-4-8-16-26)36-22-30(24(2)38)34(40)42-28-19-11-12-20-28/h3-8,13-16,21-22,27-32H,9-12,17-20H2,1-2H3/b35-21+,36-22+/t29?,30?,31-,32-/m0/s1.
What are the key properties of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate has a molecular weight of 572.70 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 101142993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).