tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate

C29H40N4O6 — CID 18064184

IUPACtert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C29H40N4O6/c1-5-6-17-33(27(37)23(15-16-24(30)35)32-28(38)39-29(2,3)4)25(21-13-10-14-22(34)18-21)26(36)31-19-20-11-8-7-9-12-20/h7-14,18,23,25,34H,5-6,15-17,19H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyDISFKAXSVQOVJM-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.54
Rot. Bonds13

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064184) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18064184
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C29H40N4O6/c1-5-6-17-33(27(37)23(15-16-24(30)35)32-28(38)39-29(2,3)4)25(21-13-10-14-22(34)18-21)26(36)31-19-20-11-8-7-9-12-20/h7-14,18,23,25,34H,5-6,15-17,19H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38)
InChIKeyDISFKAXSVQOVJM-UHFFFAOYSA-N
XLogP3.54
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035684
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064844
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030554
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065384
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064214
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065834
tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062753
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18062766
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-phenylacetyl]amino]propanoate
CID 18064116
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18052790
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-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064184) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is DISFKAXSVQOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-5-6-17-33(27(37)23(15-16-24(30)35)32-28(38)39-29(2,3)4)25(21-13-10-14-22(34)18-21)26(36)31-19-20-11-8-7-9-12-20/h7-14,18,23,25,34H,5-6,15-17,19H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).