tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate

C28H38N4O5 — CID 18061004

IUPACtert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-6-32(26(35)22(16-17-23(29)33)31-27(36)37-28(3,4)5)24(21-15-11-10-12-19(21)2)25(34)30-18-20-13-8-7-9-14-20/h7-15,22,24H,6,16-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyQPCDGBHQUNMORE-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.36
Rot. Bonds11

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061004) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061004
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-6-32(26(35)22(16-17-23(29)33)31-27(36)37-28(3,4)5)24(21-15-11-10-12-19(21)2)25(34)30-18-20-13-8-7-9-14-20/h7-15,22,24H,6,16-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyQPCDGBHQUNMORE-UHFFFAOYSA-N
XLogP3.36
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064424
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026804
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061005
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062939
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18062722
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-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061784
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062804
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061109
tert-butyl N-[5-amino-1-[hexyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065277
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061004) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is QPCDGBHQUNMORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-6-32(26(35)22(16-17-23(29)33)31-27(36)37-28(3,4)5)24(21-15-11-10-12-19(21)2)25(34)30-18-20-13-8-7-9-14-20/h7-15,22,24H,6,16-18H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).