tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H38N4O5 — CID 18051915

IUPACtert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C29H38N4O5/c1-18-13-15-20(16-14-18)25(26(35)31-22-12-7-6-9-19(22)2)33(21-10-8-11-21)27(36)23(17-24(30)34)32-28(37)38-29(3,4)5/h6-7,9,12-16,21,23,25H,8,10-11,17H2,1-5H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyRWFICHJLTPZTHG-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.13
Rot. Bonds9

About tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051915) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051915
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Nametert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C29H38N4O5/c1-18-13-15-20(16-14-18)25(26(35)31-22-12-7-6-9-19(22)2)33(21-10-8-11-21)27(36)23(17-24(30)34)32-28(37)38-29(3,4)5/h6-7,9,12-16,21,23,25H,8,10-11,17H2,1-5H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyRWFICHJLTPZTHG-UHFFFAOYSA-N
XLogP4.13
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063345
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050730
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052023
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063360
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050776
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051345
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052083
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063450
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050774
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-[cyclobutyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063390
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051915) is tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is RWFICHJLTPZTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18-13-15-20(16-14-18)25(26(35)31-22-12-7-6-9-19(22)2)33(21-10-8-11-21)27(36)23(17-24(30)34)32-28(37)38-29(3,4)5/h6-7,9,12-16,21,23,25H,8,10-11,17H2,1-5H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).