tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

C27H43N3O4 — CID 18011878

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c1C
InChIInChI=1S/C27H43N3O4/c1-17(2)30(25(32)20(5)28-26(33)34-27(6,7)8)23(22-16-12-13-18(3)19(22)4)24(31)29-21-14-10-9-11-15-21/h12-13,16-17,20-21,23H,9-11,14-15H2,1-8H3,(H,28,33)(H,29,31)
InChIKeyOXGZHCNOIYWJOE-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.94
Rot. Bonds7

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011878) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011878
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c1C
InChIInChI=1S/C27H43N3O4/c1-17(2)30(25(32)20(5)28-26(33)34-27(6,7)8)23(22-16-12-13-18(3)19(22)4)24(31)29-21-14-10-9-11-15-21/h12-13,16-17,20-21,23H,9-11,14-15H2,1-8H3,(H,28,33)(H,29,31)
InChIKeyOXGZHCNOIYWJOE-UHFFFAOYSA-N
XLogP4.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051778
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011908
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034498
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011875
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045223
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022423
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009703
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038953
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214940
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212690
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032968
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (CID 18011878) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OXGZHCNOIYWJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-17(2)30(25(32)20(5)28-26(33)34-27(6,7)8)23(22-16-12-13-18(3)19(22)4)24(31)29-21-14-10-9-11-15-21/h12-13,16-17,20-21,23H,9-11,14-15H2,1-8H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).