tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H45N3O4 — CID 18023220

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C)cc1
InChIInChI=1S/C31H45N3O4/c1-10-21(5)26(33-30(37)38-31(7,8)9)29(36)34(20(3)4)27(24-18-16-23(11-2)17-19-24)28(35)32-25-15-13-12-14-22(25)6/h12-21,26-27H,10-11H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyTTYCJJILHGPIGM-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.41
Rot. Bonds10

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023220) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18023220
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C)cc1
InChIInChI=1S/C31H45N3O4/c1-10-21(5)26(33-30(37)38-31(7,8)9)29(36)34(20(3)4)27(24-18-16-23(11-2)17-19-24)28(35)32-25-15-13-12-14-22(25)6/h12-21,26-27H,10-11H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyTTYCJJILHGPIGM-UHFFFAOYSA-N
XLogP6.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-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-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021030
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214822
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023730
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024300
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022653
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023094
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025779
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040319
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023880
methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18024652
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023220) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is TTYCJJILHGPIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-10-21(5)26(33-30(37)38-31(7,8)9)29(36)34(20(3)4)27(24-18-16-23(11-2)17-19-24)28(35)32-25-15-13-12-14-22(25)6/h12-21,26-27H,10-11H2,1-9H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 6.41, 10 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-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).