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

C31H43N3O4 — CID 18041729

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC)c1
InChIInChI=1S/C31H43N3O4/c1-9-22(5)34(29(36)26(21(3)4)33-30(37)38-31(6,7)8)27(25-18-14-17-23(10-2)19-25)28(35)32-20-24-15-12-11-13-16-24/h10-19,21-22,26-27H,2,9,20H2,1,3-8H3,(H,32,35)(H,33,37)
InChIKeyNBTXODJKESNBBL-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.86
Rot. Bonds11

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

tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041729) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18041729
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC)c1
InChIInChI=1S/C31H43N3O4/c1-9-22(5)34(29(36)26(21(3)4)33-30(37)38-31(6,7)8)27(25-18-14-17-23(10-2)19-25)28(35)32-20-24-15-12-11-13-16-24/h10-19,21-22,26-27H,2,9,20H2,1,3-8H3,(H,32,35)(H,33,37)
InChIKeyNBTXODJKESNBBL-UHFFFAOYSA-N
XLogP5.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020924
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-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217461
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18216329
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041804
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013227
methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18210629
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041589
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215751
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055124
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041729) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NBTXODJKESNBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-9-22(5)34(29(36)26(21(3)4)33-30(37)38-31(6,7)8)27(25-18-14-17-23(10-2)19-25)28(35)32-20-24-15-12-11-13-16-24/h10-19,21-22,26-27H,2,9,20H2,1,3-8H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 5.86, 11 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-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).