methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate

C30H31NO4 — CID 100968395

IUPACmethyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate
SMILESCOC(=O)[C@H]1C(C)=CC(=O)O[C@@H]1[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H31NO4/c1-22-18-27(32)35-29(28(22)30(33)34-2)26(19-23-12-6-3-7-13-23)31(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-18,26,28-29H,19-21H2,1-2H3/t26-,28+,29-/m1/s1
InChIKeyFCQCRJMSWMNNGQ-XNFLFYSQSA-N
MW469.58 g/mol
LogP4.96
Rot. Bonds9

About methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate

methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate (PubChem CID 100968395) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate
PubChem CID100968395
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namemethyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate
SMILESCOC(=O)[C@H]1C(C)=CC(=O)O[C@@H]1[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H31NO4/c1-22-18-27(32)35-29(28(22)30(33)34-2)26(19-23-12-6-3-7-13-23)31(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-18,26,28-29H,19-21H2,1-2H3/t26-,28+,29-/m1/s1
InChIKeyFCQCRJMSWMNNGQ-XNFLFYSQSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-4-methyl-6-oxo-2-[(2R)-1-phenylbutan-2-yl]-2,3-dihydropyran-3-carboxylate
CID 100968393
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
(3R,5S)-3-benzyl-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]oxolan-2-one
CID 54208749
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl N-[(2S)-2-(dibenzylamino)propyl]carbamate
CID 10913976
(4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3,3-dimethyloxolan-2-one
CID 15928550
methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
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2-[benzyl(2-hydroxyethyl)amino]-N-ethyl-2-methoxyacetamide
CID 67629600
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate (CID 100968395) is methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate is COC(=O)[C@H]1C(C)=CC(=O)O[C@@H]1[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The InChIKey is FCQCRJMSWMNNGQ-XNFLFYSQSA-N. The full InChI is InChI=1S/C30H31NO4/c1-22-18-27(32)35-29(28(22)30(33)34-2)26(19-23-12-6-3-7-13-23)31(20-24-14-8-4-9-15-24)21-25-16-10-5-11-17-25/h3-18,26,28-29H,19-21H2,1-2H3/t26-,28+,29-/m1/s1.
What are the key properties of methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate?
methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(1R)-1-(dibenzylamino)-2-phenylethyl]-4-methyl-6-oxo-2,3-dihydropyran-3-carboxylate is sourced from PubChem (CID 100968395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).