[(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate

C34H35NO2 — CID 100993750

IUPAC[(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@@H](NC(=O)O[C@@H](c1c2ccccc2cc2ccccc12)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C34H35NO2/c1-22(26-9-3-2-4-10-26)35-33(36)37-32(34-19-23-15-24(20-34)17-25(16-23)21-34)31-29-13-7-5-11-27(29)18-28-12-6-8-14-30(28)31/h2-14,18,22-25,32H,15-17,19-21H2,1H3,(H,35,36)/t22-,23?,24?,25?,32+,34?/m1/s1
InChIKeyJHAUTRRCYWMXLM-NCRSVNRZSA-N
MW489.66 g/mol
LogP8.74
Rot. Bonds5

About [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate

[(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 100993750) has the molecular formula C34H35NO2 and a molecular weight of 489.66 g/mol. Its IUPAC name is [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
PubChem CID100993750
Molecular FormulaC34H35NO2
Molecular Weight489.66 g/mol
Exact Mass489.27
IUPAC Name[(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@@H](NC(=O)O[C@@H](c1c2ccccc2cc2ccccc12)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C34H35NO2/c1-22(26-9-3-2-4-10-26)35-33(36)37-32(34-19-23-15-24(20-34)17-25(16-23)21-34)31-29-13-7-5-11-27(29)18-28-12-6-8-14-30(28)31/h2-14,18,22-25,32H,15-17,19-21H2,1H3,(H,35,36)/t22-,23?,24?,25?,32+,34?/m1/s1
InChIKeyJHAUTRRCYWMXLM-NCRSVNRZSA-N
XLogP8.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl] N-[(1S)-1-phenylethyl]carbamate
CID 101003138
1-adamantyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]azanium
CID 9032231
N-[1-(1-adamantyl)ethyl]-2-hydroxy-2,2-diphenylacetamide
CID 3762847
1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 40648066
N-[1-bicyclo[1.1.1]pentanyl(phenyl)methyl]acetamide
CID 177291004
N-[3-(1-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787602
N-[1-(1-adamantyl)ethyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4060319
(2-methylidene-5-oxopyrrolidin-1-yl) N-(1-anthracen-9-ylethyl)carbamate
CID 170258692
(1S)-2,2-dichloro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058748
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
(1R)-2,2-difluoro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058749
N'-[(Z)-anthracen-9-ylmethylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 7038993

Frequently Asked Questions

What is the IUPAC name of [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate (CID 100993750) is [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate is C[C@@H](NC(=O)O[C@@H](c1c2ccccc2cc2ccccc12)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is JHAUTRRCYWMXLM-NCRSVNRZSA-N. The full InChI is InChI=1S/C34H35NO2/c1-22(26-9-3-2-4-10-26)35-33(36)37-32(34-19-23-15-24(20-34)17-25(16-23)21-34)31-29-13-7-5-11-27(29)18-28-12-6-8-14-30(28)31/h2-14,18,22-25,32H,15-17,19-21H2,1H3,(H,35,36)/t22-,23?,24?,25?,32+,34?/m1/s1.
What are the key properties of [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate?
[(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 489.66 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-1-adamantyl(anthracen-9-yl)methyl] N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 100993750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).