methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane

C35H54N2O4S — CID 158509744

IUPACmethane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
SMILESC.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCCCC1.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCCCC1.S.[H][H]
InChIInChI=1S/2C17H23NO2.CH4.H2S.H2/c2*1-13(14-9-5-3-6-10-14)18-16-12-8-4-7-11-15(16)17(19)20-2;;;/h2*3,5-6,9-10,13,18H,4,7-8,11-12H2,1-2H3;1H4;1H2;1H/t2*13-;;;/m11.../s1
InChIKeyHKXGCGNYXJXEPH-DPFCLETOSA-N
MW598.89 g/mol
LogP8.45
Rot. Bonds8

About methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane

methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane (PubChem CID 158509744) has the molecular formula C35H54N2O4S and a molecular weight of 598.89 g/mol. Its IUPAC name is methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane.

Molecular Properties

Compound Namemethane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
PubChem CID158509744
Molecular FormulaC35H54N2O4S
Molecular Weight598.89 g/mol
Exact Mass598.38
IUPAC Namemethane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
SMILESC.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCCCC1.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCCCC1.S.[H][H]
InChIInChI=1S/2C17H23NO2.CH4.H2S.H2/c2*1-13(14-9-5-3-6-10-14)18-16-12-8-4-7-11-15(16)17(19)20-2;;;/h2*3,5-6,9-10,13,18H,4,7-8,11-12H2,1-2H3;1H4;1H2;1H/t2*13-;;;/m11.../s1
InChIKeyHKXGCGNYXJXEPH-DPFCLETOSA-N
XLogP8.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.89
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-phenylethylamino)cyclopentene-1-carboxylic acid
CID 22601904
methyl 2-anilinocyclooctene-1-carboxylate
CID 50935801
methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 20747812
(1E)-2-methyl-N-[(1S)-1-phenylethyl]cycloocten-1-amine
CID 10705411
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
ethyl 1-methyl-4-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6422014
4-ethoxycarbonyl-5-(1-phenylethylamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 142793713
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate
CID 167321446
acetaldehyde;hypobromous acid;methane;methyl (3R,4R)-4-aminooxane-3-carboxylate;methyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyran-5-carboxylate;methyl (3R)-4-[[(1S)-1-phenylethyl]amino]oxane-3-carboxylate;methyl (3R,4R)-4-[[(1R)-1-phenylethyl]amino]oxane-3-carboxylate;molecular hydrogen;dihydrobromide
CID 161422839

Frequently Asked Questions

What is the IUPAC name of methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane?
The IUPAC name of methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane (CID 158509744) is methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane.
What is the SMILES notation for methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane?
The canonical SMILES for methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane is C.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCCCC1.COC(=O)C1=C(N[C@H](C)c2ccccc2)CCCCC1.S.[H][H].
What is the InChIKey of methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane?
The InChIKey is HKXGCGNYXJXEPH-DPFCLETOSA-N. The full InChI is InChI=1S/2C17H23NO2.CH4.H2S.H2/c2*1-13(14-9-5-3-6-10-14)18-16-12-8-4-7-11-15(16)17(19)20-2;;;/h2*3,5-6,9-10,13,18H,4,7-8,11-12H2,1-2H3;1H4;1H2;1H/t2*13-;;;/m11.../s1.
What are the key properties of methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane?
methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane has a molecular weight of 598.89 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane is sourced from PubChem (CID 158509744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).