methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate

C31H42N2O11 — CID 176889558

IUPACmethyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)C1(OCc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)C([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O1
InChIInChI=1S/C31H42N2O11/c1-17-12-20(13-18(2)24(17)36)27(38)32-15-22(35)25(37)26-23(33-29(40)44-30(3,4)5)21(34)14-31(43-26,28(39)41-6)42-16-19-10-8-7-9-11-19/h7-13,21-23,25-26,34-37H,14-16H2,1-6H3,(H,32,38)(H,33,40)/t21?,22-,23?,25-,26?,31?/m1/s1
InChIKeyOVSFJCROQKWFJB-VAEMGVDWSA-N
MW618.68 g/mol
LogP1.59
Rot. Bonds10

About methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate

methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate (PubChem CID 176889558) has the molecular formula C31H42N2O11 and a molecular weight of 618.68 g/mol. Its IUPAC name is methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
PubChem CID176889558
Molecular FormulaC31H42N2O11
Molecular Weight618.68 g/mol
Exact Mass618.28
IUPAC Namemethyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)C1(OCc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)C([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O1
InChIInChI=1S/C31H42N2O11/c1-17-12-20(13-18(2)24(17)36)27(38)32-15-22(35)25(37)26-23(33-29(40)44-30(3,4)5)21(34)14-31(43-26,28(39)41-6)42-16-19-10-8-7-9-11-19/h7-13,21-23,25-26,34-37H,14-16H2,1-6H3,(H,32,38)(H,33,40)/t21?,22-,23?,25-,26?,31?/m1/s1
InChIKeyOVSFJCROQKWFJB-VAEMGVDWSA-N
XLogP1.59
TPSA193.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 176908963
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
(2R,4S,6R)-5-[[2-[4-[4-[3-[2-[2-[3-[[3-[3-[2-[2-[3-[[4-[1-[2-[[(2R,3R,4S,6R)-6-carboxy-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-phenylmethoxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[3-[2-[2-[3-[[4-[1-[2-[[(4S,6S)-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-phenylmethoxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl]triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylic acid
CID 177292911
methyl (2S,4S,5R,6R)-6-[(1R,2R)-3-benzylsulfonyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176908993
benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 170616023
(2R,4S,5R,6R)-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(1R,2R)-2-[[2-(4-phenyltriazol-1-yl)acetyl]amino]cyclohexyl]oxyoxane-2-carboxylic acid
CID 177292807
3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
CID 67566880
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-3-[(4-chlorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]oxane-2-carboxylate
CID 46232446
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 122185466
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[2-[(5S)-2-[(3-methylphenyl)methyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxane-2-carboxylic acid
CID 177292845
N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide
CID 121306522

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate (CID 176889558) is methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate is COC(=O)C1(OCc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)C([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O1.
What is the InChIKey of methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate?
The InChIKey is OVSFJCROQKWFJB-VAEMGVDWSA-N. The full InChI is InChI=1S/C31H42N2O11/c1-17-12-20(13-18(2)24(17)36)27(38)32-15-22(35)25(37)26-23(33-29(40)44-30(3,4)5)21(34)14-31(43-26,28(39)41-6)42-16-19-10-8-7-9-11-19/h7-13,21-23,25-26,34-37H,14-16H2,1-6H3,(H,32,38)(H,33,40)/t21?,22-,23?,25-,26?,31?/m1/s1.
What are the key properties of methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate?
methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate has a molecular weight of 618.68 g/mol, XLogP of 1.59, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 176889558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).