tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C24H38N4O5 — CID 18060893

IUPACtert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C24H38N4O5/c1-14(2)26-21(30)20(17-11-9-10-15(3)16(17)4)28(8)22(31)18(12-13-19(25)29)27-23(32)33-24(5,6)7/h9-11,14,18,20H,12-13H2,1-8H3,(H2,25,29)(H,26,30)(H,27,32)
InChIKeyHGMAMZMVALEQFL-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.49
Rot. Bonds9

About tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060893) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18060893
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Nametert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C24H38N4O5/c1-14(2)26-21(30)20(17-11-9-10-15(3)16(17)4)28(8)22(31)18(12-13-19(25)29)27-23(32)33-24(5,6)7/h9-11,14,18,20H,12-13H2,1-8H3,(H2,25,29)(H,26,30)(H,27,32)
InChIKeyHGMAMZMVALEQFL-UHFFFAOYSA-N
XLogP2.49
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065738
tert-butyl N-[5-amino-1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18060716
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060727
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062321
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055196
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060705
tert-butyl N-[5-amino-1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061283
tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065708
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052058
tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055013
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060724
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060893) is tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is HGMAMZMVALEQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-14(2)26-21(30)20(17-11-9-10-15(3)16(17)4)28(8)22(31)18(12-13-19(25)29)27-23(32)33-24(5,6)7/h9-11,14,18,20H,12-13H2,1-8H3,(H2,25,29)(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 2.49, 9 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-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).