tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate

C28H47N3O4 — CID 18045911

IUPACtert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H47N3O4/c1-11-13-21(7)29-25(32)24(22-15-12-14-20(6)17-22)31(19(4)5)26(33)23(16-18(2)3)30-27(34)35-28(8,9)10/h12,14-15,17-19,21,23-24H,11,13,16H2,1-10H3,(H,29,32)(H,30,34)
InChIKeyCLYJRIWLQSEZOI-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.52
Rot. Bonds11

About tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18045911) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
PubChem CID18045911
Molecular FormulaC28H47N3O4
Molecular Weight489.70 g/mol
Exact Mass489.36
IUPAC Nametert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H47N3O4/c1-11-13-21(7)29-25(32)24(22-15-12-14-20(6)17-22)31(19(4)5)26(33)23(16-18(2)3)30-27(34)35-28(8,9)10/h12,14-15,17-19,21,23-24H,11,13,16H2,1-10H3,(H,29,32)(H,30,34)
InChIKeyCLYJRIWLQSEZOI-UHFFFAOYSA-N
XLogP5.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-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-[4-methyl-1-[methyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopentan-2-yl]carbamate
CID 18043631
tert-butyl N-[1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011711
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045910
tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043916
tert-butyl N-[1-[cyclopropyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045056
tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031376
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045913
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045919
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051641
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043811
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043721
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028841

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate (CID 18045911) is tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is CLYJRIWLQSEZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-11-13-21(7)29-25(32)24(22-15-12-14-20(6)17-22)31(19(4)5)26(33)23(16-18(2)3)30-27(34)35-28(8,9)10/h12,14-15,17-19,21,23-24H,11,13,16H2,1-10H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 489.70 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).