2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

C33H38N2O3 — CID 15200049

IUPAC2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILESCC(Cc1ccc2ccccc2c1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIInChI=1S/C33H38N2O3/c1-33(31(36)34-14-13-22-7-3-2-4-8-22,21-23-11-12-26-9-5-6-10-27(26)16-23)35-32(37)38-30-28-17-24-15-25(19-28)20-29(30)18-24/h2-12,16,24-25,28-30H,13-15,17-21H2,1H3,(H,34,36)(H,35,37)
InChIKeyOCBFHBUNOKDTKL-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.05
Rot. Bonds8

About 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (PubChem CID 15200049) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
PubChem CID15200049
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILESCC(Cc1ccc2ccccc2c1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIInChI=1S/C33H38N2O3/c1-33(31(36)34-14-13-22-7-3-2-4-8-22,21-23-11-12-26-9-5-6-10-27(26)16-23)35-32(37)38-30-28-17-24-15-25(19-28)20-29(30)18-24/h2-12,16,24-25,28-30H,13-15,17-21H2,1H3,(H,34,36)(H,35,37)
InChIKeyOCBFHBUNOKDTKL-UHFFFAOYSA-N
XLogP6.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
ethyl 2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-2-ylpropanoyl]-(2-phenylethyl)amino]acetate
CID 11758236
2-adamantyl N-[3-(2-bromo-1-benzofuran-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 15200053
[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl] carbamate
CID 67871942
[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
methyl 2-(2-adamantyloxycarbonylamino)-2-methyl-3-quinolin-2-ylpropanoate
CID 10526249
4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-pyridin-4-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CID 18386831
2-naphthalen-2-yl-N-(2-phenylethyl)acetamide
CID 26913082
methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
CID 10722783
2,2,2-trifluoro-N-(2-naphthalen-2-ylethyl)acetamide
CID 19963458
2-adamantyl N-[(2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhexan-2-yl]carbamate
CID 15754546

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (CID 15200049) is 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is CC(Cc1ccc2ccccc2c1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The InChIKey is OCBFHBUNOKDTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-33(31(36)34-14-13-22-7-3-2-4-8-22,21-23-11-12-26-9-5-6-10-27(26)16-23)35-32(37)38-30-28-17-24-15-25(19-28)20-29(30)18-24/h2-12,16,24-25,28-30H,13-15,17-21H2,1H3,(H,34,36)(H,35,37).
What are the key properties of 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate has a molecular weight of 510.68 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[2-methyl-3-naphthalen-2-yl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 15200049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).