[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate

C32H42N2O7 — CID 90949876

IUPAC[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
SMILESCCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1OC(=O)C(C)c1oc(=O)oc1C
InChIInChI=1S/C32H42N2O7/c1-11-23-27(39-28(35)19(3)26-20(4)38-30(37)40-26)25(21-14-12-18(2)13-15-21)22(24(34-23)16-31(5,6)7)17-33-29(36)41-32(8,9)10/h12-15,19H,11,16-17H2,1-10H3,(H,33,36)
InChIKeyNVZVVAGHPCHGFE-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.80
Rot. Bonds8

About [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate

[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate (PubChem CID 90949876) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate.

Molecular Properties

Compound Name[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
PubChem CID90949876
Molecular FormulaC32H42N2O7
Molecular Weight566.70 g/mol
Exact Mass566.30
IUPAC Name[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
SMILESCCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1OC(=O)C(C)c1oc(=O)oc1C
InChIInChI=1S/C32H42N2O7/c1-11-23-27(39-28(35)19(3)26-20(4)38-30(37)40-26)25(21-14-12-18(2)13-15-21)22(24(34-23)16-31(5,6)7)17-33-29(36)41-32(8,9)10/h12-15,19H,11,16-17H2,1-10H3,(H,33,36)
InChIKeyNVZVVAGHPCHGFE-UHFFFAOYSA-N
XLogP6.80
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)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

[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
CID 91053558
2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
CID 68919021
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69449481
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709
2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
CID 69448011
tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate
CID 91570286
ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate
CID 91598264
tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
CID 90764100
2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
CID 69447294
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
CID 87886340
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate
CID 91014485

Frequently Asked Questions

What is the IUPAC name of [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
The IUPAC name of [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate (CID 90949876) is [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate.
What is the SMILES notation for [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
The canonical SMILES for [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate is CCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1OC(=O)C(C)c1oc(=O)oc1C.
What is the InChIKey of [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
The InChIKey is NVZVVAGHPCHGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-11-23-27(39-28(35)19(3)26-20(4)38-30(37)40-26)25(21-14-12-18(2)13-15-21)22(24(34-23)16-31(5,6)7)17-33-29(36)41-32(8,9)10/h12-15,19H,11,16-17H2,1-10H3,(H,33,36).
What are the key properties of [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate has a molecular weight of 566.70 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate is sourced from PubChem (CID 90949876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).