tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H45N3O4 — CID 18041804

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C31H45N3O4/c1-10-22(5)34(29(36)26(20(2)3)33-30(37)38-31(7,8)9)27(25-18-14-15-21(4)23(25)6)28(35)32-19-24-16-12-11-13-17-24/h11-18,20,22,26-27H,10,19H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyBXNHKRASSXCOEW-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.84
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041804) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18041804
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C31H45N3O4/c1-10-22(5)34(29(36)26(20(2)3)33-30(37)38-31(7,8)9)27(25-18-14-15-21(4)23(25)6)28(35)32-19-24-16-12-11-13-17-24/h11-18,20,22,26-27H,10,19H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyBXNHKRASSXCOEW-UHFFFAOYSA-N
XLogP5.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047504
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041234
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041759
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053024
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013334
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021854
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18011024
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041729
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048074
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041339
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]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041804) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BXNHKRASSXCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-10-22(5)34(29(36)26(20(2)3)33-30(37)38-31(7,8)9)27(25-18-14-15-21(4)23(25)6)28(35)32-19-24-16-12-11-13-17-24/h11-18,20,22,26-27H,10,19H2,1-9H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 5.84, 10 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-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).