tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

C29H39ClN4O6 — CID 18063242

IUPACtert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1cc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)ccc1O
InChIInChI=1S/C29H39ClN4O6/c1-16(2)34(27(38)21(12-14-23(31)36)32-28(39)40-29(5,6)7)25(19-11-13-22(35)18(4)15-19)26(37)33-24-17(3)9-8-10-20(24)30/h8-11,13,15-16,21,25,35H,12,14H2,1-7H3,(H2,31,36)(H,32,39)(H,33,37)
InChIKeyGGKXERWHTXTPAT-UHFFFAOYSA-N
MW575.11 g/mol
LogP4.74
Rot. Bonds10

About tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063242) has the molecular formula C29H39ClN4O6 and a molecular weight of 575.11 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063242
Molecular FormulaC29H39ClN4O6
Molecular Weight575.11 g/mol
Exact Mass574.26
IUPAC Nametert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1cc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)ccc1O
InChIInChI=1S/C29H39ClN4O6/c1-16(2)34(27(38)21(12-14-23(31)36)32-28(39)40-29(5,6)7)25(19-11-13-22(35)18(4)15-19)26(37)33-24-17(3)9-8-10-20(24)30/h8-11,13,15-16,21,25,35H,12,14H2,1-7H3,(H2,31,36)(H,32,39)(H,33,37)
InChIKeyGGKXERWHTXTPAT-UHFFFAOYSA-N
XLogP4.74
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.11
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065522
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061533
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023342
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064052
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064547
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063482
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063092
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053268
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068897
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028862
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066378
tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18063242) is tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)ccc1O.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is GGKXERWHTXTPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O6/c1-16(2)34(27(38)21(12-14-23(31)36)32-28(39)40-29(5,6)7)25(19-11-13-22(35)18(4)15-19)26(37)33-24-17(3)9-8-10-20(24)30/h8-11,13,15-16,21,25,35H,12,14H2,1-7H3,(H2,31,36)(H,32,39)(H,33,37).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 575.11 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).