[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate

C33H41N3O4 — CID 151983503

IUPAC[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate
SMILESCc1ccc(CCN(C(=O)C(NC(=O)[C@@H](C)CC(C)(C)OC(N)=O)c2ccccc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C33H41N3O4/c1-22-12-15-26(16-13-22)18-19-36(28-17-14-23(2)24(3)20-28)31(38)29(27-10-8-7-9-11-27)35-30(37)25(4)21-33(5,6)40-32(34)39/h7-17,20,25,29H,18-19,21H2,1-6H3,(H2,34,39)(H,35,37)/t25-,29?/m0/s1
InChIKeyUDEKIDHZRSATJA-GMMLNUAGSA-N
MW543.71 g/mol
LogP5.95
Rot. Bonds11

About [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate

[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate (PubChem CID 151983503) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate
PubChem CID151983503
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate
SMILESCc1ccc(CCN(C(=O)C(NC(=O)[C@@H](C)CC(C)(C)OC(N)=O)c2ccccc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C33H41N3O4/c1-22-12-15-26(16-13-22)18-19-36(28-17-14-23(2)24(3)20-28)31(38)29(27-10-8-7-9-11-27)35-30(37)25(4)21-33(5,6)40-32(34)39/h7-17,20,25,29H,18-19,21H2,1-6H3,(H2,34,39)(H,35,37)/t25-,29?/m0/s1
InChIKeyUDEKIDHZRSATJA-GMMLNUAGSA-N
XLogP5.95
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-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

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate?
The IUPAC name of [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate (CID 151983503) is [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate.
What is the SMILES notation for [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate?
The canonical SMILES for [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate is Cc1ccc(CCN(C(=O)C(NC(=O)[C@@H](C)CC(C)(C)OC(N)=O)c2ccccc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate?
The InChIKey is UDEKIDHZRSATJA-GMMLNUAGSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-22-12-15-26(16-13-22)18-19-36(28-17-14-23(2)24(3)20-28)31(38)29(27-10-8-7-9-11-27)35-30(37)25(4)21-33(5,6)40-32(34)39/h7-17,20,25,29H,18-19,21H2,1-6H3,(H2,34,39)(H,35,37)/t25-,29?/m0/s1.
What are the key properties of [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate?
[(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate has a molecular weight of 543.71 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[[2-[3,4-dimethyl-N-[2-(4-methylphenyl)ethyl]anilino]-2-oxo-1-phenylethyl]amino]-2,4-dimethyl-5-oxopentan-2-yl] carbamate is sourced from PubChem (CID 151983503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).