methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C27H35NO7 — CID 134966805

IUPACmethyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO7/c1-26(2,3)35-24(30)20(21(29)22-23(25(31)32-6)34-27(4,5)33-22)28-19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19-23,28-29H,1-6H3/t20-,21-,22+,23?/m0/s1
InChIKeyADZPWQOSDUHMBF-JYEDNEFCSA-N
MW485.58 g/mol
LogP3.13
Rot. Bonds8

About methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 134966805) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID134966805
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Namemethyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO7/c1-26(2,3)35-24(30)20(21(29)22-23(25(31)32-6)34-27(4,5)33-22)28-19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19-23,28-29H,1-6H3/t20-,21-,22+,23?/m0/s1
InChIKeyADZPWQOSDUHMBF-JYEDNEFCSA-N
XLogP3.13
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

5-acetamido-2-[9-(benzylamino)-9-oxononoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336399
5-acetamido-2-[5-(benzylamino)-5-oxopentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336481
5-acetamido-2-[7-(benzylamino)-7-oxoheptoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336491
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 122185468
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 122185470
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate
CID 134949511
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 139093778
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(benzylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 122185469
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[[2-oxo-2-[(4-phenylphenyl)methylamino]acetyl]amino]propyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 122185471
(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101195098
tert-butyl (5S)-2-[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxohexanoate
CID 53770928

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 134966805) is methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ADZPWQOSDUHMBF-JYEDNEFCSA-N. The full InChI is InChI=1S/C27H35NO7/c1-26(2,3)35-24(30)20(21(29)22-23(25(31)32-6)34-27(4,5)33-22)28-19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,19-23,28-29H,1-6H3/t20-,21-,22+,23?/m0/s1.
What are the key properties of methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134966805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).