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

C29H40N4O6 — CID 18062955

IUPACtert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)c(C)c1
InChIInChI=1S/C29H40N4O6/c1-7-16-33(27(37)22(13-15-24(30)35)32-28(38)39-29(4,5)6)25(20-12-14-23(34)19(3)17-20)26(36)31-21-11-9-8-10-18(21)2/h8-12,14,17,22,25,34H,7,13,15-16H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyPSLAPPLQAMXRCL-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.09
Rot. Bonds11

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

tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062955) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18062955
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Nametert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)c(C)c1
InChIInChI=1S/C29H40N4O6/c1-7-16-33(27(37)22(13-15-24(30)35)32-28(38)39-29(4,5)6)25(20-12-14-23(34)19(3)17-20)26(36)31-21-11-9-8-10-18(21)2/h8-12,14,17,22,25,34H,7,13,15-16H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyPSLAPPLQAMXRCL-UHFFFAOYSA-N
XLogP4.09
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064335
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
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-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062953
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064944
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-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065985
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065514
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-[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-[butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064384
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062955) is tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is PSLAPPLQAMXRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-7-16-33(27(37)22(13-15-24(30)35)32-28(38)39-29(4,5)6)25(20-12-14-23(34)19(3)17-20)26(36)31-21-11-9-8-10-18(21)2/h8-12,14,17,22,25,34H,7,13,15-16H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 4.09, 11 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-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).