[(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate

C28H33NO2 — CID 139038042

IUPAC[(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate
SMILESCCCC[C@@H](c1ccccc1)[C@H](OC(=O)N(c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C28H33NO2/c1-4-5-21-26(23-15-9-6-10-16-23)27(24-17-11-7-12-18-24)31-28(30)29(22(2)3)25-19-13-8-14-20-25/h6-20,22,26-27H,4-5,21H2,1-3H3/t26-,27+/m0/s1
InChIKeyXTZMADVUKPBALE-RRPNLBNLSA-N
MW415.58 g/mol
LogP7.75
Rot. Bonds9

About [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate

[(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate (PubChem CID 139038042) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate
PubChem CID139038042
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name[(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate
SMILESCCCC[C@@H](c1ccccc1)[C@H](OC(=O)N(c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C28H33NO2/c1-4-5-21-26(23-15-9-6-10-16-23)27(24-17-11-7-12-18-24)31-28(30)29(22(2)3)25-19-13-8-14-20-25/h6-20,22,26-27H,4-5,21H2,1-3H3/t26-,27+/m0/s1
InChIKeyXTZMADVUKPBALE-RRPNLBNLSA-N
XLogP7.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl N-phenyl-N-propan-2-ylcarbamate
CID 71384721
propyl N-phenyl-N-propan-2-ylcarbamate
CID 71384708
(2-ethyl-1-phenylhexyl) hydrogen carbonate
CID 176898720
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-phenylhexyl benzoate
CID 57263824
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
4-ethylnonan-5-ylbenzene
CID 173025957
5-methylundecan-6-ylbenzene
CID 173025924
2-methyl-3-phenylpentadecanethioic S-acid
CID 88687395
1-(dibutylsulfamoyl)-1-(2-methylpropyl)-3-phenyl-3-propan-2-ylurea
CID 67829685
(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate
CID 57236397
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate?
The IUPAC name of [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate (CID 139038042) is [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate is CCCC[C@@H](c1ccccc1)[C@H](OC(=O)N(c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate?
The InChIKey is XTZMADVUKPBALE-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H33NO2/c1-4-5-21-26(23-15-9-6-10-16-23)27(24-17-11-7-12-18-24)31-28(30)29(22(2)3)25-19-13-8-14-20-25/h6-20,22,26-27H,4-5,21H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate?
[(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate has a molecular weight of 415.58 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,2-diphenylhexyl] N-phenyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 139038042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).