tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C28H38N4O5 — CID 18061005

IUPACtert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-7-32(26(35)22(16-17-23(29)33)31-27(36)37-28(4,5)6)24(20-14-10-8-12-18(20)2)25(34)30-21-15-11-9-13-19(21)3/h8-15,22,24H,7,16-17H2,1-6H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyHOIPFKJDMWGPRO-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.99
Rot. Bonds10

About tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061005) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061005
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-7-32(26(35)22(16-17-23(29)33)31-27(36)37-28(4,5)6)24(20-14-10-8-12-18(20)2)25(34)30-21-15-11-9-13-19(21)3/h8-15,22,24H,7,16-17H2,1-6H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyHOIPFKJDMWGPRO-UHFFFAOYSA-N
XLogP3.99
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061215
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055305
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061004
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
tert-butyl N-[5-amino-1-[cyclopropyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062145
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-[butyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064320
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060705
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051315
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062985
tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049830
tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061005) is tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is HOIPFKJDMWGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-7-32(26(35)22(16-17-23(29)33)31-27(36)37-28(4,5)6)24(20-14-10-8-12-18(20)2)25(34)30-21-15-11-9-13-19(21)3/h8-15,22,24H,7,16-17H2,1-6H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 3.99, 10 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-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).