dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride

C35H38ClNO2 — CID 139037142

IUPACdibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride
SMILESCC(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)C[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C35H37NO2.ClH/c1-26(2)38-35(37)34-32(36(24-27-15-7-3-8-16-27)25-28-17-9-4-10-18-28)23-31(29-19-11-5-12-20-29)33(34)30-21-13-6-14-22-30;/h3-22,26,31-34H,23-25H2,1-2H3;1H/t31-,32+,33+,34-;/m1./s1
InChIKeyYSTCHUXOBFNIPP-RHDSLRIASA-N
MW540.15 g/mol
LogP3.18
Rot. Bonds9

About dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride

dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride (PubChem CID 139037142) has the molecular formula C35H38ClNO2 and a molecular weight of 540.15 g/mol. Its IUPAC name is dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride.

Molecular Properties

Compound Namedibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride
PubChem CID139037142
Molecular FormulaC35H38ClNO2
Molecular Weight540.15 g/mol
Exact Mass539.26
IUPAC Namedibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride
SMILESCC(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)C[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C35H37NO2.ClH/c1-26(2)38-35(37)34-32(36(24-27-15-7-3-8-16-27)25-28-17-9-4-10-18-28)23-31(29-19-11-5-12-20-29)33(34)30-21-13-6-14-22-30;/h3-22,26,31-34H,23-25H2,1-2H3;1H/t31-,32+,33+,34-;/m1./s1
InChIKeyYSTCHUXOBFNIPP-RHDSLRIASA-N
XLogP3.18
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 11225171
tert-butyl (1R,2S,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-propan-2-ylcyclopentane-1-carboxylate
CID 11441586
(S)-2,4-Dimethylpentan-3-yl 3-(benzylamino)-3-cyclohexylpropanoate
CID 53234209
Ethyl 3-benzylamino-4-phenylpentanoate
CID 129740260
cis-methyl (1R,5R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-propan-2-ylcyclopentane-1-carboxylate
CID 138973736
cis-methyl (1R,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate
CID 138974720
benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride
CID 139038049
methyl (1S,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-phenylcyclopentane-1-carboxylate
CID 139189988
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 117594512
(E)-(3R)-(1'R,2'S,5'R)-8'-Phenylmenthyl 3-benzylamino-5-phenyl-4-pentenoate
CID 101663562
cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate
CID 11800530
Methyl 3-phenyl-3-(tritylamino)propanoate
CID 23067176

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride?
The IUPAC name of dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride (CID 139037142) is dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride.
What is the SMILES notation for dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride?
The canonical SMILES for dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride is CC(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)C[C@@H]1[NH+](Cc1ccccc1)Cc1ccccc1.[Cl-].
What is the InChIKey of dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride?
The InChIKey is YSTCHUXOBFNIPP-RHDSLRIASA-N. The full InChI is InChI=1S/C35H37NO2.ClH/c1-26(2)38-35(37)34-32(36(24-27-15-7-3-8-16-27)25-28-17-9-4-10-18-28)23-31(29-19-11-5-12-20-29)33(34)30-21-13-6-14-22-30;/h3-22,26,31-34H,23-25H2,1-2H3;1H/t31-,32+,33+,34-;/m1./s1.
What are the key properties of dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride?
dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride has a molecular weight of 540.15 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride is sourced from PubChem (CID 139037142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).