tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C34H43N3O5 — CID 18068609

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1
InChIInChI=1S/C34H43N3O5/c1-7-19-37(32(40)29(36-33(41)42-34(4,5)6)21-25-14-17-28(38)18-15-25)30(27-16-13-23(2)24(3)20-27)31(39)35-22-26-11-9-8-10-12-26/h8-18,20,29-30,38H,7,19,21-22H2,1-6H3,(H,35,39)(H,36,41)
InChIKeyUNJWBOOQWLUBHV-UHFFFAOYSA-N
MW573.73 g/mol
LogP5.74
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068609) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID18068609
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1
InChIInChI=1S/C34H43N3O5/c1-7-19-37(32(40)29(36-33(41)42-34(4,5)6)21-25-14-17-28(38)18-15-25)30(27-16-13-23(2)24(3)20-27)31(39)35-22-26-11-9-8-10-12-26/h8-18,20,29-30,38H,7,19,21-22H2,1-6H3,(H,35,39)(H,36,41)
InChIKeyUNJWBOOQWLUBHV-UHFFFAOYSA-N
XLogP5.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068639
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214695
methyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18210434
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212706
tert-butyl 2-[[2-(3,4-dimethylphenyl)-2-[2-hydroxyethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18068330
methyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18068392
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068174
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210441
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036404
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210231
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052934
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068609) is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UNJWBOOQWLUBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-7-19-37(32(40)29(36-33(41)42-34(4,5)6)21-25-14-17-28(38)18-15-25)30(27-16-13-23(2)24(3)20-27)31(39)35-22-26-11-9-8-10-12-26/h8-18,20,29-30,38H,7,19,21-22H2,1-6H3,(H,35,39)(H,36,41).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 573.73 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).