tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

C28H46N4O5 — CID 18062876

IUPACtert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1C)N(CCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H46N4O5/c1-9-11-20(5)30-25(34)24(21-13-12-18(3)17-19(21)4)32(16-10-2)26(35)22(14-15-23(29)33)31-27(36)37-28(6,7)8/h12-13,17,20,22,24H,9-11,14-16H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyMHHMXHXBAMGWQN-UHFFFAOYSA-N
MW518.70 g/mol
LogP4.05
Rot. Bonds13

About tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062876) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18062876
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Nametert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1C)N(CCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H46N4O5/c1-9-11-20(5)30-25(34)24(21-13-12-18(3)17-19(21)4)32(16-10-2)26(35)22(14-15-23(29)33)31-27(36)37-28(6,7)8/h12-13,17,20,22,24H,9-11,14-16H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyMHHMXHXBAMGWQN-UHFFFAOYSA-N
XLogP4.05
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065441
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064586
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028676
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062880
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063446
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062881
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056891
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062934
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049481
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059171
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048911
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062876) is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)cc1C)N(CCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is MHHMXHXBAMGWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-9-11-20(5)30-25(34)24(21-13-12-18(3)17-19(21)4)32(16-10-2)26(35)22(14-15-23(29)33)31-27(36)37-28(6,7)8/h12-13,17,20,22,24H,9-11,14-16H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).