[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium

C27H40NO6+ — CID 57082788

IUPAC[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium
SMILESCC(C)(C)OC(=O)C=[N+](C(=O)OC(C)(C)C)[C@@](C)(C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H40NO6/c1-25(2,3)33-22(29)18-28(24(31)34-26(4,5)6)27(7,21-16-12-9-13-17-21)23(30)32-19-20-14-10-8-11-15-20/h8,10-11,14-15,18,21H,9,12-13,16-17,19H2,1-7H3/q+1/t27-/m1/s1
InChIKeyRPLSFTGETPYBPW-HHHXNRCGSA-N
MW474.62 g/mol
LogP5.43
Rot. Bonds6

About [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium

[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium (PubChem CID 57082788) has the molecular formula C27H40NO6+ and a molecular weight of 474.62 g/mol. Its IUPAC name is [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium.

Molecular Properties

Compound Name[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium
PubChem CID57082788
Molecular FormulaC27H40NO6+
Molecular Weight474.62 g/mol
Exact Mass474.29
IUPAC Name[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium
SMILESCC(C)(C)OC(=O)C=[N+](C(=O)OC(C)(C)C)[C@@](C)(C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H40NO6/c1-25(2,3)33-22(29)18-28(24(31)34-26(4,5)6)27(7,21-16-12-9-13-17-21)23(30)32-19-20-14-10-8-11-15-20/h8,10-11,14-15,18,21H,9,12-13,16-17,19H2,1-7H3/q+1/t27-/m1/s1
InChIKeyRPLSFTGETPYBPW-HHHXNRCGSA-N
XLogP5.43
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
3-cyclohexyl-3-methyl-1-phenylmethoxybutan-2-one
CID 71415199
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
CID 67722160
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
CID 154714090
benzyl 2-amino-2-methylpentanoate
CID 61276990
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium?
The IUPAC name of [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium (CID 57082788) is [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium.
What is the SMILES notation for [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium?
The canonical SMILES for [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium is CC(C)(C)OC(=O)C=[N+](C(=O)OC(C)(C)C)[C@@](C)(C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium?
The InChIKey is RPLSFTGETPYBPW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H40NO6/c1-25(2,3)33-22(29)18-28(24(31)34-26(4,5)6)27(7,21-16-12-9-13-17-21)23(30)32-19-20-14-10-8-11-15-20/h8,10-11,14-15,18,21H,9,12-13,16-17,19H2,1-7H3/q+1/t27-/m1/s1.
What are the key properties of [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium?
[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium has a molecular weight of 474.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium is sourced from PubChem (CID 57082788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).