tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C27H37N3O7 — CID 18034459

IUPACtert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)c(C)c1
InChIInChI=1S/C27H37N3O7/c1-7-14-30(25(34)21(16-31)29-26(35)37-27(3,4)5)23(18-8-13-22(32)17(2)15-18)24(33)28-19-9-11-20(36-6)12-10-19/h8-13,15,21,23,31-32H,7,14,16H2,1-6H3,(H,28,33)(H,29,35)
InChIKeyMDUFTSZPEZAWAL-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.51
Rot. Bonds10

About tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18034459) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18034459
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC Nametert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)c(C)c1
InChIInChI=1S/C27H37N3O7/c1-7-14-30(25(34)21(16-31)29-26(35)37-27(3,4)5)23(18-8-13-22(32)17(2)15-18)24(33)28-19-9-11-20(36-6)12-10-19/h8-13,15,21,23,31-32H,7,14,16H2,1-6H3,(H,28,33)(H,29,35)
InChIKeyMDUFTSZPEZAWAL-UHFFFAOYSA-N
XLogP3.51
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037594
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034354
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037549
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-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068614
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034451
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011614
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034411
tert-butyl N-[1-[hexyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042724
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034246
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18034166
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18034459) is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MDUFTSZPEZAWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-7-14-30(25(34)21(16-31)29-26(35)37-27(3,4)5)23(18-8-13-22(32)17(2)15-18)24(33)28-19-9-11-20(36-6)12-10-19/h8-13,15,21,23,31-32H,7,14,16H2,1-6H3,(H,28,33)(H,29,35).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 515.61 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).