tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H39N3O5 — CID 18045089

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C29H39N3O5/c1-19(2)16-24(31-28(36)37-29(3,4)5)27(35)32(22-14-15-22)25(21-12-9-13-23(33)17-21)26(34)30-18-20-10-7-6-8-11-20/h6-13,17,19,22,24-25,33H,14-16,18H2,1-5H3,(H,30,34)(H,31,36)
InChIKeyDGVQMVYVOIRGOM-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.68
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045089) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045089
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C29H39N3O5/c1-19(2)16-24(31-28(36)37-29(3,4)5)27(35)32(22-14-15-22)25(21-12-9-13-23(33)17-21)26(34)30-18-20-10-7-6-8-11-20/h6-13,17,19,22,24-25,33H,14-16,18H2,1-5H3,(H,30,34)(H,31,36)
InChIKeyDGVQMVYVOIRGOM-UHFFFAOYSA-N
XLogP4.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045014
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213981
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043949
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045009
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046604
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040814
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011084
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18011954
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050783
tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046193
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050984
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045089) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NCc1ccccc1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DGVQMVYVOIRGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-19(2)16-24(31-28(36)37-29(3,4)5)27(35)32(22-14-15-22)25(21-12-9-13-23(33)17-21)26(34)30-18-20-10-7-6-8-11-20/h6-13,17,19,22,24-25,33H,14-16,18H2,1-5H3,(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 4.68, 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-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).