tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C28H39N3O5 — CID 18021089

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)NCc1ccccc1)c1ccccc1O
InChIInChI=1S/C28H39N3O5/c1-7-19(3)23(30-27(35)36-28(4,5)6)26(34)31(8-2)24(21-16-12-13-17-22(21)32)25(33)29-18-20-14-10-9-11-15-20/h9-17,19,23-24,32H,7-8,18H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyMYWMUUXPHVRNDX-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.54
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021089) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021089
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)NCc1ccccc1)c1ccccc1O
InChIInChI=1S/C28H39N3O5/c1-7-19(3)23(30-27(35)36-28(4,5)6)26(34)31(8-2)24(21-16-12-13-17-22(21)32)25(33)29-18-20-14-10-9-11-15-20/h9-17,19,23-24,32H,7-8,18H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyMYWMUUXPHVRNDX-UHFFFAOYSA-N
XLogP4.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.54
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-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024224
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021074
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021085
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032489
ethyl 3-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 18021096
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041894
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022499
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024014
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038339
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020819
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021854
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021089) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)NCc1ccccc1)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MYWMUUXPHVRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-7-19(3)23(30-27(35)36-28(4,5)6)26(34)31(8-2)24(21-16-12-13-17-22(21)32)25(33)29-18-20-14-10-9-11-15-20/h9-17,19,23-24,32H,7-8,18H2,1-6H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 4.54, 10 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-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).