tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

C27H36N4O5 — CID 18049544

IUPACtert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H36N4O5/c1-17-12-13-18(2)20(14-17)23(24(33)29-16-19-10-8-7-9-11-19)31(6)25(34)21(15-22(28)32)30-26(35)36-27(3,4)5/h7-14,21,23H,15-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyKDPGVUOCLCBMLX-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.89
Rot. Bonds9

About tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049544) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049544
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H36N4O5/c1-17-12-13-18(2)20(14-17)23(24(33)29-16-19-10-8-7-9-11-19)31(6)25(34)21(15-22(28)32)30-26(35)36-27(3,4)5/h7-14,21,23H,15-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyKDPGVUOCLCBMLX-UHFFFAOYSA-N
XLogP2.89
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032444
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060884
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054674
methyl 2-[[2-(2,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18212744
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035579
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-tert-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052454
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062939
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065789
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052469
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050024
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
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049544) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is KDPGVUOCLCBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-17-12-13-18(2)20(14-17)23(24(33)29-16-19-10-8-7-9-11-19)31(6)25(34)21(15-22(28)32)30-26(35)36-27(3,4)5/h7-14,21,23H,15-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 2.89, 9 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-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).