tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H41N3O4 — CID 18212925

IUPACtert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C29H41N3O4/c1-9-32(25(26(33)30-19(2)3)23-16-20(4)15-21(5)17-23)27(34)24(18-22-13-11-10-12-14-22)31-28(35)36-29(6,7)8/h10-17,19,24-25H,9,18H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyYBFLHQWHJAUAJO-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212925) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18212925
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C29H41N3O4/c1-9-32(25(26(33)30-19(2)3)23-16-20(4)15-21(5)17-23)27(34)24(18-22-13-11-10-12-14-22)31-28(35)36-29(6,7)8/h10-17,19,24-25H,9,18H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyYBFLHQWHJAUAJO-UHFFFAOYSA-N
XLogP4.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216060
tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216345
tert-butyl N-[1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214065
tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212535
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214695
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066743
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18212834
tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216120
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212986
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213840
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066671
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212925) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YBFLHQWHJAUAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-9-32(25(26(33)30-19(2)3)23-16-20(4)15-21(5)17-23)27(34)24(18-22-13-11-10-12-14-22)31-28(35)36-29(6,7)8/h10-17,19,24-25H,9,18H2,1-8H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 4.85, 9 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-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).