2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

C28H35N3O4 — CID 57067347

IUPAC2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILES[2H]c1c(C[C@](C)(NC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C28H35N3O4/c1-28(17-20-8-5-11-31(34)18-20,26(32)29-10-9-19-6-3-2-4-7-19)30-27(33)35-25-23-13-21-12-22(15-23)16-24(25)14-21/h2-8,11,18,21-25H,9-10,12-17H2,1H3,(H,29,32)(H,30,33)/t21?,22?,23?,24?,25?,28-/m0/s1/i18D
InChIKeySQUDXWZMPCWYTN-QIRXIHAISA-N
MW478.61 g/mol
LogP3.53
Rot. Bonds8

About 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (PubChem CID 57067347) has the molecular formula C28H35N3O4 and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
PubChem CID57067347
Molecular FormulaC28H35N3O4
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Name2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILES[2H]c1c(C[C@](C)(NC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C28H35N3O4/c1-28(17-20-8-5-11-31(34)18-20,26(32)29-10-9-19-6-3-2-4-7-19)30-27(33)35-25-23-13-21-12-22(15-23)16-24(25)14-21/h2-8,11,18,21-25H,9-10,12-17H2,1H3,(H,29,32)(H,30,33)/t21?,22?,23?,24?,25?,28-/m0/s1/i18D
InChIKeySQUDXWZMPCWYTN-QIRXIHAISA-N
XLogP3.53
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200049
2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200053
2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 10071677
[2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoyl] 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoate
CID 10463286
2-adamantyl N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 86747493
4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CID 18386831
cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate
CID 11758236
methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate
CID 10526249
methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
CID 10722783
2-adamantyl N-[(2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhexan-2-yl]carbamate
CID 15754546
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10074744

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (CID 57067347) is 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is [2H]c1c(C[C@](C)(NC(=O)OC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)ccc[n+]1[O-].
What is the InChIKey of 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The InChIKey is SQUDXWZMPCWYTN-QIRXIHAISA-N. The full InChI is InChI=1S/C28H35N3O4/c1-28(17-20-8-5-11-31(34)18-20,26(32)29-10-9-19-6-3-2-4-7-19)30-27(33)35-25-23-13-21-12-22(15-23)16-24(25)14-21/h2-8,11,18,21-25H,9-10,12-17H2,1H3,(H,29,32)(H,30,33)/t21?,22?,23?,24?,25?,28-/m0/s1/i18D.
What are the key properties of 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate has a molecular weight of 478.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[(2S)-3-(2-deuterio-1-oxidopyridin-1-ium-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 57067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).