tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H43N3O4 — CID 18040319

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIInChI=1S/C30H43N3O4/c1-9-22-15-17-24(18-16-22)26(27(34)31-19-23-13-11-10-12-14-23)33(21(4)5)28(35)25(20(2)3)32-29(36)37-30(6,7)8/h10-18,20-21,25-26H,9,19H2,1-8H3,(H,31,34)(H,32,36)
InChIKeySMWWBKJXOLFCHO-UHFFFAOYSA-N
MW509.69 g/mol
LogP5.39
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040319) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18040319
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIInChI=1S/C30H43N3O4/c1-9-22-15-17-24(18-16-22)26(27(34)31-19-23-13-11-10-12-14-23)33(21(4)5)28(35)25(20(2)3)32-29(36)37-30(6,7)8/h10-18,20-21,25-26H,9,19H2,1-8H3,(H,31,34)(H,32,36)
InChIKeySMWWBKJXOLFCHO-UHFFFAOYSA-N
XLogP5.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041174
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057419
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244
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-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036044
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025214
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038339
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211776
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043109
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039029
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040319) is tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SMWWBKJXOLFCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-9-22-15-17-24(18-16-22)26(27(34)31-19-23-13-11-10-12-14-23)33(21(4)5)28(35)25(20(2)3)32-29(36)37-30(6,7)8/h10-18,20-21,25-26H,9,19H2,1-8H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.69 g/mol, XLogP of 5.39, 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-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).