tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

C31H39N3O4 — CID 18011866

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C31H39N3O4/c1-19(2)34(29(36)22(5)32-30(37)38-31(6,7)8)27(26-16-13-20(3)17-21(26)4)28(35)33-25-15-14-23-11-9-10-12-24(23)18-25/h9-19,22,27H,1-8H3,(H,32,37)(H,33,35)
InChIKeyIZJKBRZOSPLQIH-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.29
Rot. Bonds7

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011866) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011866
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C31H39N3O4/c1-19(2)34(29(36)22(5)32-30(37)38-31(6,7)8)27(26-16-13-20(3)17-21(26)4)28(35)33-25-15-14-23-11-9-10-12-24(23)18-25/h9-19,22,27H,1-8H3,(H,32,37)(H,33,35)
InChIKeyIZJKBRZOSPLQIH-UHFFFAOYSA-N
XLogP6.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate 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

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214958
tert-butyl N-[1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011716
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010156
tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010441
tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate
CID 18040201
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015001
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057526
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040336
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055186
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212678
tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate
CID 18040216
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (CID 18011866) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IZJKBRZOSPLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-19(2)34(29(36)22(5)32-30(37)38-31(6,7)8)27(26-16-13-20(3)17-21(26)4)28(35)33-25-15-14-23-11-9-10-12-24(23)18-25/h9-19,22,27H,1-8H3,(H,32,37)(H,33,35).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).