tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate

C27H36N4O7 — CID 18051664

IUPACtert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C27H36N4O7/c1-16(2)31(25(35)21(15-22(28)33)30-26(36)38-27(3,4)5)23(17-7-11-19(32)12-8-17)24(34)29-18-9-13-20(37-6)14-10-18/h7-14,16,21,23,32H,15H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyNMJIJKHOMSRLJJ-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.09
Rot. Bonds10

About tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051664) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051664
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Nametert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C27H36N4O7/c1-16(2)31(25(35)21(15-22(28)33)30-26(36)38-27(3,4)5)23(17-7-11-19(32)12-8-17)24(34)29-18-9-13-20(37-6)14-10-18/h7-14,16,21,23,32H,15H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36)
InChIKeyNMJIJKHOMSRLJJ-UHFFFAOYSA-N
XLogP3.09
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054229
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063034
tert-butyl N-[4-amino-1-[hexyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053944
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049354
tert-butyl N-[3-hydroxy-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034534
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048529
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034624
tert-butyl N-[4-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053086
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057424
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210641
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052204
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051664) is tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is NMJIJKHOMSRLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-16(2)31(25(35)21(15-22(28)33)30-26(36)38-27(3,4)5)23(17-7-11-19(32)12-8-17)24(34)29-18-9-13-20(37-6)14-10-18/h7-14,16,21,23,32H,15H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 528.61 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).