[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate

C27H32N2O7S — CID 175497443

IUPAC[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate
SMILESCS(=O)(=O)OC12CC3CC(CC(NC(=O)OCc4ccccc4)(C3)C1NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H32N2O7S/c1-37(32,33)36-27-15-21-12-22(16-27)14-26(13-21,29-25(31)35-18-20-10-6-3-7-11-20)23(27)28-24(30)34-17-19-8-4-2-5-9-19/h2-11,21-23H,12-18H2,1H3,(H,28,30)(H,29,31)
InChIKeyKBTXVGLLNQXFIW-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.89
Rot. Bonds8

About [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate

[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate (PubChem CID 175497443) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate.

Molecular Properties

Compound Name[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate
PubChem CID175497443
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate
SMILESCS(=O)(=O)OC12CC3CC(CC(NC(=O)OCc4ccccc4)(C3)C1NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H32N2O7S/c1-37(32,33)36-27-15-21-12-22(16-27)14-26(13-21,29-25(31)35-18-20-10-6-3-7-11-20)23(27)28-24(30)34-17-19-8-4-2-5-9-19/h2-11,21-23H,12-18H2,1H3,(H,28,30)(H,29,31)
InChIKeyKBTXVGLLNQXFIW-UHFFFAOYSA-N
XLogP3.89
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
CID 159709052
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
5-methyl-3-(phenylmethoxycarbonylamino)thiolane-3-carboxylic acid
CID 79950971
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
CID 149019199
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate?
The IUPAC name of [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate (CID 175497443) is [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate.
What is the SMILES notation for [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate?
The canonical SMILES for [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate is CS(=O)(=O)OC12CC3CC(CC(NC(=O)OCc4ccccc4)(C3)C1NC(=O)OCc1ccccc1)C2.
What is the InChIKey of [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate?
The InChIKey is KBTXVGLLNQXFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-37(32,33)36-27-15-21-12-22(16-27)14-26(13-21,29-25(31)35-18-20-10-6-3-7-11-20)23(27)28-24(30)34-17-19-8-4-2-5-9-19/h2-11,21-23H,12-18H2,1H3,(H,28,30)(H,29,31).
What are the key properties of [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate?
[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate has a molecular weight of 528.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate is sourced from PubChem (CID 175497443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).