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

C28H47N3O4 — CID 18023096

IUPACtert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C
InChIInChI=1S/C28H47N3O4/c1-11-15-21(7)29-25(32)24(22-17-14-13-16-20(22)6)31(18(3)4)26(33)23(19(5)12-2)30-27(34)35-28(8,9)10/h13-14,16-19,21,23-24H,11-12,15H2,1-10H3,(H,29,32)(H,30,34)
InChIKeyGWHLTSYPJXJWMA-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.52
Rot. Bonds11

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

tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18023096) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
PubChem CID18023096
Molecular FormulaC28H47N3O4
Molecular Weight489.70 g/mol
Exact Mass489.36
IUPAC Nametert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C
InChIInChI=1S/C28H47N3O4/c1-11-15-21(7)29-25(32)24(22-17-14-13-16-20(22)6)31(18(3)4)26(33)23(19(5)12-2)30-27(34)35-28(8,9)10/h13-14,16-19,21,23-24H,11-12,15H2,1-10H3,(H,29,32)(H,30,34)
InChIKeyGWHLTSYPJXJWMA-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

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Related Compounds

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-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024746
tert-butyl N-[1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028796
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011681
tert-butyl N-[1-[butan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035921
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021251
tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022391
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023079
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024523
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021536
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023378
tert-butyl 2-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18025670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate (CID 18023096) is tert-butyl N-[3-methyl-1-[[1-(2-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-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is GWHLTSYPJXJWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-11-15-21(7)29-25(32)24(22-17-14-13-16-20(22)6)31(18(3)4)26(33)23(19(5)12-2)30-27(34)35-28(8,9)10/h13-14,16-19,21,23-24H,11-12,15H2,1-10H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-[[1-(2-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-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).