[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H48N4O6 — CID 123988911

IUPAC[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC=c1c(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CCNC(=O)OC(C)(C)C)CC3)c2)c2n(c1=CC)C(=O)CC(C)(C)C2
InChIInChI=1S/C35H48N4O6/c1-8-24-27(9-2)39-28(19-35(6,7)20-29(39)40)31(24)21-10-15-25(32(36)42)26(18-21)38-22-11-13-23(14-12-22)44-30(41)16-17-37-33(43)45-34(3,4)5/h8-10,15,18,22-23,38H,11-14,16-17,19-20H2,1-7H3,(H2,36,42)(H,37,43)
InChIKeyDZXRBPHNMHPDFY-UHFFFAOYSA-N
MW620.79 g/mol
LogP4.65
Rot. Bonds8

About [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123988911) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID123988911
Molecular FormulaC35H48N4O6
Molecular Weight620.79 g/mol
Exact Mass620.36
IUPAC Name[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC=c1c(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CCNC(=O)OC(C)(C)C)CC3)c2)c2n(c1=CC)C(=O)CC(C)(C)C2
InChIInChI=1S/C35H48N4O6/c1-8-24-27(9-2)39-28(19-35(6,7)20-29(39)40)31(24)21-10-15-25(32(36)42)26(18-21)38-22-11-13-23(14-12-22)44-30(41)16-17-37-33(43)45-34(3,4)5/h8-10,15,18,22-23,38H,11-14,16-17,19-20H2,1-7H3,(H2,36,42)(H,37,43)
InChIKeyDZXRBPHNMHPDFY-UHFFFAOYSA-N
XLogP4.65
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.79
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate
CID 143534643
[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
CID 51037776
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58964140
[4-[2-carbamoyl-5-(8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-morpholin-4-ylethyl)carbamate
CID 66562098
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
[4-[2-carbamoyl-5-(8,8-diethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 66562824
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
CID 158664802
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate
CID 58964146
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
CID 58964147
[4-[2-carbamoyl-5-(3,3-diethyl-8-fluoro-1,1-dioxo-2,4-dihydrothiazino[2,3-a]indol-5-yl)anilino]cyclohexyl] N-[2-(dimethylamino)ethyl]carbamate
CID 51036116
[2-acetyloxy-4-[4-[2-carbamoyl-5-[2,6,6-trimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindol-1-yl]anilino]cyclohexyl]oxy-4-oxobutyl]-trimethylazanium chloride
CID 118511711
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
CID 123194159

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123988911) is [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC=c1c(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CCNC(=O)OC(C)(C)C)CC3)c2)c2n(c1=CC)C(=O)CC(C)(C)C2.
What is the InChIKey of [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DZXRBPHNMHPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-8-24-27(9-2)39-28(19-35(6,7)20-29(39)40)31(24)21-10-15-25(32(36)42)26(18-21)38-22-11-13-23(14-12-22)44-30(41)16-17-37-33(43)45-34(3,4)5/h8-10,15,18,22-23,38H,11-14,16-17,19-20H2,1-7H3,(H2,36,42)(H,37,43).
What are the key properties of [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 620.79 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-[2,3-di(ethylidene)-7,7-dimethyl-5-oxo-6,8-dihydroindolizin-1-yl]anilino]cyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123988911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).