tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate

C30H42N4O5 — CID 18052859

IUPACtert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(CC)cc1
InChIInChI=1S/C30H42N4O5/c1-6-8-18-34(28(37)24(19-25(31)35)33-29(38)39-30(3,4)5)26(23-16-14-21(7-2)15-17-23)27(36)32-20-22-12-10-9-11-13-22/h9-17,24,26H,6-8,18-20H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38)
InChIKeyLPMUWVKRVPGNHK-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.00
Rot. Bonds13

About tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052859) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052859
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(CC)cc1
InChIInChI=1S/C30H42N4O5/c1-6-8-18-34(28(37)24(19-25(31)35)33-29(38)39-30(3,4)5)26(23-16-14-21(7-2)15-17-23)27(36)32-20-22-12-10-9-11-13-22/h9-17,24,26H,6-8,18-20H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38)
InChIKeyLPMUWVKRVPGNHK-UHFFFAOYSA-N
XLogP4.00
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-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-[4-amino-1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052934
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052889
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053423
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-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054839
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054059
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053426
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058979
tert-butyl N-[4-amino-1,4-dioxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]butan-2-yl]carbamate
CID 18051282
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217759
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18052859) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is LPMUWVKRVPGNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-6-8-18-34(28(37)24(19-25(31)35)33-29(38)39-30(3,4)5)26(23-16-14-21(7-2)15-17-23)27(36)32-20-22-12-10-9-11-13-22/h9-17,24,26H,6-8,18-20H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).