methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate

C34H48N2O8 — CID 90352438

IUPACmethyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCN(C)CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](C)[C@@H](C)C([C@H](C)COC(C)=O)O1
InChIInChI=1S/C34H48N2O8/c1-25-21-34(32(38)40-6,44-31(27(25)3)26(2)23-41-28(4)37)43-20-19-35(5)17-18-36(22-29-13-9-7-10-14-29)33(39)42-24-30-15-11-8-12-16-30/h7-16,25-27,31H,17-24H2,1-6H3/t25-,26-,27-,31?,34-/m1/s1
InChIKeyJIFSTJFQZQFHDG-NAUKJVMASA-N
MW612.76 g/mol
LogP4.90
Rot. Bonds15

About methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate

methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate (PubChem CID 90352438) has the molecular formula C34H48N2O8 and a molecular weight of 612.76 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate
PubChem CID90352438
Molecular FormulaC34H48N2O8
Molecular Weight612.76 g/mol
Exact Mass612.34
IUPAC Namemethyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCN(C)CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](C)[C@@H](C)C([C@H](C)COC(C)=O)O1
InChIInChI=1S/C34H48N2O8/c1-25-21-34(32(38)40-6,44-31(27(25)3)26(2)23-41-28(4)37)43-20-19-35(5)17-18-36(22-29-13-9-7-10-14-29)33(39)42-24-30-15-11-8-12-16-30/h7-16,25-27,31H,17-24H2,1-6H3/t25-,26-,27-,31?,34-/m1/s1
InChIKeyJIFSTJFQZQFHDG-NAUKJVMASA-N
XLogP4.90
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 90352482
CID 90352482
CID 90352433
CID 90352433
methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
CID 90352450
CID 90352450
methyl (2R,4R,5R)-2-[[(3S,4S,6S)-6-methoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
CID 158577213
methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
CID 71121697
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 14332701
methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate
CID 155937271
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
CID 158182072

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate (CID 90352438) is methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate is COC(=O)[C@@]1(OCCN(C)CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](C)[C@@H](C)C([C@H](C)COC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is JIFSTJFQZQFHDG-NAUKJVMASA-N. The full InChI is InChI=1S/C34H48N2O8/c1-25-21-34(32(38)40-6,44-31(27(25)3)26(2)23-41-28(4)37)43-20-19-35(5)17-18-36(22-29-13-9-7-10-14-29)33(39)42-24-30-15-11-8-12-16-30/h7-16,25-27,31H,17-24H2,1-6H3/t25-,26-,27-,31?,34-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 612.76 g/mol, XLogP of 4.90, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-[2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-methylamino]ethoxy]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 90352438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).