tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H47N3O4 — CID 18214925

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C33H47N3O4/c1-22(2)36(31(38)28(21-25-14-10-8-11-15-25)35-32(39)40-33(5,6)7)29(26-19-23(3)18-24(4)20-26)30(37)34-27-16-12-9-13-17-27/h8,10-11,14-15,18-20,22,27-29H,9,12-13,16-17,21H2,1-7H3,(H,34,37)(H,35,39)
InChIKeyBLPXTGGXFSVJQQ-UHFFFAOYSA-N
MW549.76 g/mol
LogP6.17
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214925) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18214925
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C33H47N3O4/c1-22(2)36(31(38)28(21-25-14-10-8-11-15-25)35-32(39)40-33(5,6)7)29(26-19-23(3)18-24(4)20-26)30(37)34-27-16-12-9-13-17-27/h8,10-11,14-15,18-20,22,27-29H,9,12-13,16-17,21H2,1-7H3,(H,34,37)(H,35,39)
InChIKeyBLPXTGGXFSVJQQ-UHFFFAOYSA-N
XLogP6.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068833
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215780
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215000
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-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213950
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214880
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217325
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045913
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217580
tert-butyl N-[1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214065
tert-butyl N-[1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216345
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214925) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is BLPXTGGXFSVJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-22(2)36(31(38)28(21-25-14-10-8-11-15-25)35-32(39)40-33(5,6)7)29(26-19-23(3)18-24(4)20-26)30(37)34-27-16-12-9-13-17-27/h8,10-11,14-15,18-20,22,27-29H,9,12-13,16-17,21H2,1-7H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 549.76 g/mol, XLogP of 6.17, 9 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-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).