tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H43N3O4 — CID 18213950

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C32H43N3O4/c1-22-12-11-15-24(20-22)28(29(36)33-25-16-9-6-10-17-25)35(26-18-19-26)30(37)27(21-23-13-7-5-8-14-23)34-31(38)39-32(2,3)4/h5,7-8,11-15,20,25-28H,6,9-10,16-19,21H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyQYSLIXWKNYUGDC-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.61
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213950) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18213950
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C32H43N3O4/c1-22-12-11-15-24(20-22)28(29(36)33-25-16-9-6-10-17-25)35(26-18-19-26)30(37)27(21-23-13-7-5-8-14-23)34-31(38)39-32(2,3)4/h5,7-8,11-15,20,25-28H,6,9-10,16-19,21H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyQYSLIXWKNYUGDC-UHFFFAOYSA-N
XLogP5.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215097
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215240
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-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215330
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214925
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215780
methyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18214079
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010813
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035083
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213981
tert-butyl N-[1-[cyclopropyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214155
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213950) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QYSLIXWKNYUGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-22-12-11-15-24(20-22)28(29(36)33-25-16-9-6-10-17-25)35(26-18-19-26)30(37)27(21-23-13-7-5-8-14-23)34-31(38)39-32(2,3)4/h5,7-8,11-15,20,25-28H,6,9-10,16-19,21H2,1-4H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 533.71 g/mol, XLogP of 5.61, 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-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).