(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

C37H52N4O10 — CID 177292845

IUPAC(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
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](CCN2CCOC[C@@]23CCN(Cc2cccc(C)c2)C3)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C37H52N4O10/c1-22-6-5-7-26(14-22)19-40-10-8-36(20-40)21-50-13-12-41(36)11-9-37(35(48)49)17-28(43)30(39-25(4)42)33(51-37)32(46)29(44)18-38-34(47)27-15-23(2)31(45)24(3)16-27/h5-7,14-16,28-30,32-33,43-46H,8-13,17-21H2,1-4H3,(H,38,47)(H,39,42)(H,48,49)/t28-,29+,30+,32+,33+,36-,37+/m0/s1
InChIKeyQFMASUDVIBNHMB-XPUKJREKSA-N
MW712.84 g/mol
LogP0.61
Rot. Bonds12

About (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

(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 (PubChem CID 177292845) has the molecular formula C37H52N4O10 and a molecular weight of 712.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177292845
Molecular FormulaC37H52N4O10
Molecular Weight712.84 g/mol
Exact Mass712.37
IUPAC Name(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
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](CCN2CCOC[C@@]23CCN(Cc2cccc(C)c2)C3)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C37H52N4O10/c1-22-6-5-7-26(14-22)19-40-10-8-36(20-40)21-50-13-12-41(36)11-9-37(35(48)49)17-28(43)30(39-25(4)42)33(51-37)32(46)29(44)18-38-34(47)27-15-23(2)31(45)24(3)16-27/h5-7,14-16,28-30,32-33,43-46H,8-13,17-21H2,1-4H3,(H,38,47)(H,39,42)(H,48,49)/t28-,29+,30+,32+,33+,36-,37+/m0/s1
InChIKeyQFMASUDVIBNHMB-XPUKJREKSA-N
XLogP0.61
TPSA201.36 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 50.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 170616068
(2R,4S,6R)-5-[[2-[4-[4-[3-[2-[2-[3-[[7-(2-azidoethoxy)-4-[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-[2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-4-[3-[3-[2-[2-[3-[[4-[1-[2-[[(2R,4S,6R)-6-carboxy-2-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-6-[2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]cyclohexanecarbonyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]-6-oxoheptanoyl]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-[2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]oxane-2-carboxylic acid
CID 177292922
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid
CID 177292782
(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid
CID 170444372
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
(5S)-7-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491231
7-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 118740736
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid
CID 53309739
sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 162406268
(2R,4S,5R,6R)-2-[(1R,2R)-2-[[2-[4-[[(3-cyanobenzoyl)amino]methyl]triazol-1-yl]acetyl]amino]cyclohexyl]oxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 177292809
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[4-[[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]methyl]phenyl]methylamino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71622088
disodium;(2R,4S,5R,6R)-5-acetamido-2-[4-[4-[4-[2-[3-[(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-2-(oxomethyl)oxan-2-yl]oxypropylsulfanyl]ethylcarbamoyl]phenyl]-4-oxobutyl]sulfanylbutyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylate;hydroxide
CID 147943604

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](CCN2CCOC[C@@]23CCN(Cc2cccc(C)c2)C3)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is QFMASUDVIBNHMB-XPUKJREKSA-N. The full InChI is InChI=1S/C37H52N4O10/c1-22-6-5-7-26(14-22)19-40-10-8-36(20-40)21-50-13-12-41(36)11-9-37(35(48)49)17-28(43)30(39-25(4)42)33(51-37)32(46)29(44)18-38-34(47)27-15-23(2)31(45)24(3)16-27/h5-7,14-16,28-30,32-33,43-46H,8-13,17-21H2,1-4H3,(H,38,47)(H,39,42)(H,48,49)/t28-,29+,30+,32+,33+,36-,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 712.84 g/mol, XLogP of 0.61, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177292845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).