tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate

C26H35N3O5 — CID 18018809

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
SMILESCCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O
InChIInChI=1S/C26H35N3O5/c1-6-18(2)29(22(31)17-28-25(33)34-26(3,4)5)23(20-14-10-11-15-21(20)30)24(32)27-16-19-12-8-7-9-13-19/h7-15,18,23,30H,6,16-17H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyWCGLXABJBQTQEB-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.90
Rot. Bonds9

About tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18018809) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
PubChem CID18018809
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
SMILESCCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O
InChIInChI=1S/C26H35N3O5/c1-6-18(2)29(22(31)17-28-25(33)34-26(3,4)5)23(20-14-10-11-15-21(20)30)24(32)27-16-19-12-8-7-9-13-19/h7-15,18,23,30H,6,16-17H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyWCGLXABJBQTQEB-UHFFFAOYSA-N
XLogP3.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18017392
tert-butyl N-[2-[butan-2-yl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018811
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020024
tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018819
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020204
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018790
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021089
tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18019010
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]acetate
CID 18019012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate (CID 18018809) is tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate is CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate?
The InChIKey is WCGLXABJBQTQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-6-18(2)29(22(31)17-28-25(33)34-26(3,4)5)23(20-14-10-11-15-21(20)30)24(32)27-16-19-12-8-7-9-13-19/h7-15,18,23,30H,6,16-17H2,1-5H3,(H,27,32)(H,28,33).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).