tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C28H38N4O5 — CID 18060839

IUPACtert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H38N4O5/c1-6-19-12-14-21(15-13-19)24(25(34)30-18-20-10-8-7-9-11-20)32(5)26(35)22(16-17-23(29)33)31-27(36)37-28(2,3)4/h7-15,22,24H,6,16-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyXUDGRTVWPRWIHW-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.22
Rot. Bonds11

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060839) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18060839
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H38N4O5/c1-6-19-12-14-21(15-13-19)24(25(34)30-18-20-10-8-7-9-11-20)32(5)26(35)22(16-17-23(29)33)31-27(36)37-28(2,3)4/h7-15,22,24H,6,16-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyXUDGRTVWPRWIHW-UHFFFAOYSA-N
XLogP3.22
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060884
tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015239
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062789
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052859
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061004
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057419
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064214
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064424
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064844
tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063116
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060839) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is CCc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is XUDGRTVWPRWIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-6-19-12-14-21(15-13-19)24(25(34)30-18-20-10-8-7-9-11-20)32(5)26(35)22(16-17-23(29)33)31-27(36)37-28(2,3)4/h7-15,22,24H,6,16-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 3.22, 11 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-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).