tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H39N3O6 — CID 18043954

IUPACtert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1
InChIInChI=1S/C28H39N3O6/c1-8-31(26(34)23(16-18(2)3)30-27(35)37-28(4,5)6)24(19-10-9-11-21(32)17-19)25(33)29-20-12-14-22(36-7)15-13-20/h9-15,17-18,23-24,32H,8,16H2,1-7H3,(H,29,33)(H,30,35)
InChIKeyHDWVQTRCRJMPLE-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.87
Rot. Bonds10

About tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043954) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18043954
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nametert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1
InChIInChI=1S/C28H39N3O6/c1-8-31(26(34)23(16-18(2)3)30-27(35)37-28(4,5)6)24(19-10-9-11-21(32)17-19)25(33)29-20-12-14-22(36-7)15-13-20/h9-15,17-18,23-24,32H,8,16H2,1-7H3,(H,29,33)(H,30,35)
InChIKeyHDWVQTRCRJMPLE-UHFFFAOYSA-N
XLogP4.87
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047059
tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048199
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032551
tert-butyl N-[4-amino-1-[butyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052789
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045919
tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044584
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032614
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060199
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043949
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047941
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031414
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043954) is tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HDWVQTRCRJMPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-8-31(26(34)23(16-18(2)3)30-27(35)37-28(4,5)6)24(19-10-9-11-21(32)17-19)25(33)29-20-12-14-22(36-7)15-13-20/h9-15,17-18,23-24,32H,8,16H2,1-7H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).