methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate

C27H41N3O6 — CID 135069120

IUPACmethyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)C1CCCCC1)C(CNC(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C27H41N3O6/c1-26(2,3)29-22(31)21(17-28-25(34)36-27(4,5)6)30(23(32)18-13-9-8-10-14-18)20-16-12-11-15-19(20)24(33)35-7/h11-12,15-16,18,21H,8-10,13-14,17H2,1-7H3,(H,28,34)(H,29,31)
InChIKeyTXMNRFHQCFGAIY-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.19
Rot. Bonds7

About methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate

methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate (PubChem CID 135069120) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate
PubChem CID135069120
Molecular FormulaC27H41N3O6
Molecular Weight503.64 g/mol
Exact Mass503.30
IUPAC Namemethyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)C1CCCCC1)C(CNC(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C27H41N3O6/c1-26(2,3)29-22(31)21(17-28-25(34)36-27(4,5)6)30(23(32)18-13-9-8-10-14-18)20-16-12-11-15-19(20)24(33)35-7/h11-12,15-16,18,21H,8-10,13-14,17H2,1-7H3,(H,28,34)(H,29,31)
InChIKeyTXMNRFHQCFGAIY-UHFFFAOYSA-N
XLogP4.19
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate with MolForge

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Related Compounds

methyl 2-[acetyl-[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]benzoate
CID 135068679
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025985
tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate
CID 46873450
tert-butyl N-[2-[[(1S)-1-cyclohexylethyl]amino]propyl]carbamate
CID 103390532
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate
CID 11377212
tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917443
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylamino)propyl]carbamate
CID 107248356
methyl 2-[3-cyclopentylpropanoyl(methyl)amino]benzoate
CID 43409536
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate (CID 135069120) is methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate is COC(=O)c1ccccc1N(C(=O)C1CCCCC1)C(CNC(=O)OC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate?
The InChIKey is TXMNRFHQCFGAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-26(2,3)29-22(31)21(17-28-25(34)36-27(4,5)6)30(23(32)18-13-9-8-10-14-18)20-16-12-11-15-19(20)24(33)35-7/h11-12,15-16,18,21H,8-10,13-14,17H2,1-7H3,(H,28,34)(H,29,31).
What are the key properties of methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate?
methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate has a molecular weight of 503.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-(cyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 135069120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).