tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H47N3O4 — CID 18216106

IUPACtert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1C
InChIInChI=1S/C32H47N3O4/c1-10-11-20-35(27(28(36)34-31(4,5)6)25-19-15-16-22(2)23(25)3)29(37)26(21-24-17-13-12-14-18-24)33-30(38)39-32(7,8)9/h12-19,26-27H,10-11,20-21H2,1-9H3,(H,33,38)(H,34,36)
InChIKeyPAIOZCNVXVXQQF-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.02
Rot. Bonds10

About tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216106) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18216106
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Nametert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1C
InChIInChI=1S/C32H47N3O4/c1-10-11-20-35(27(28(36)34-31(4,5)6)25-19-15-16-22(2)23(25)3)29(37)26(21-24-17-13-12-14-18-24)33-30(38)39-32(7,8)9/h12-19,26-27H,10-11,20-21H2,1-9H3,(H,33,38)(H,34,36)
InChIKeyPAIOZCNVXVXQQF-UHFFFAOYSA-N
XLogP6.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217245
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216685
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217251
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216091
tert-butyl 2-[[2-[butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18210417
methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217259
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059754
tert-butyl N-[1-[butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210405
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211366
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068304
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218086
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216106) is tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PAIOZCNVXVXQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-10-11-20-35(27(28(36)34-31(4,5)6)25-19-15-16-22(2)23(25)3)29(37)26(21-24-17-13-12-14-18-24)33-30(38)39-32(7,8)9/h12-19,26-27H,10-11,20-21H2,1-9H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 537.75 g/mol, XLogP of 6.02, 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-[butyl-[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).