(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid

C34H52N4O12 — CID 177292755

IUPAC(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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@@](C[C@@H]2COCC3(CCN(C(=O)OC(C)(C)C)CC3)N2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C34H52N4O12/c1-18-11-21(12-19(2)26(18)42)29(44)35-15-24(41)27(43)28-25(36-20(3)39)23(40)14-34(49-28,30(45)46)13-22-16-48-17-33(37-22)7-9-38(10-8-33)31(47)50-32(4,5)6/h11-12,22-25,27-28,37,40-43H,7-10,13-17H2,1-6H3,(H,35,44)(H,36,39)(H,45,46)/t22-,23+,24-,25-,27-,28-,34-/m1/s1
InChIKeyQFVSVJMMDAVQMP-RQTPSLJVSA-N
MW708.81 g/mol
LogP0.09
Rot. Bonds9

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid (PubChem CID 177292755) has the molecular formula C34H52N4O12 and a molecular weight of 708.81 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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid
PubChem CID177292755
Molecular FormulaC34H52N4O12
Molecular Weight708.81 g/mol
Exact Mass708.36
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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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@@](C[C@@H]2COCC3(CCN(C(=O)OC(C)(C)C)CC3)N2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C34H52N4O12/c1-18-11-21(12-19(2)26(18)42)29(44)35-15-24(41)27(43)28-25(36-20(3)39)23(40)14-34(49-28,30(45)46)13-22-16-48-17-33(37-22)7-9-38(10-8-33)31(47)50-32(4,5)6/h11-12,22-25,27-28,37,40-43H,7-10,13-17H2,1-6H3,(H,35,44)(H,36,39)(H,45,46)/t22-,23+,24-,25-,27-,28-,34-/m1/s1
InChIKeyQFVSVJMMDAVQMP-RQTPSLJVSA-N
XLogP0.09
TPSA236.45 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 50.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 175984808
(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,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
(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
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
(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)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 162406268
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 122185465
(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10136122
sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[3-[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]-3-oxopropanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 71621177
(6S)-6-[2-hydroxy-3-[(7-methyl-1H-indole-5-carbonyl)amino]propyl]-5-methyl-2-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]prop-2-enyl]oxane-2-carboxylic acid
CID 170444376

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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid (CID 177292755) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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@@](C[C@@H]2COCC3(CCN(C(=O)OC(C)(C)C)CC3)N2)(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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid?
The InChIKey is QFVSVJMMDAVQMP-RQTPSLJVSA-N. The full InChI is InChI=1S/C34H52N4O12/c1-18-11-21(12-19(2)26(18)42)29(44)35-15-24(41)27(43)28-25(36-20(3)39)23(40)14-34(49-28,30(45)46)13-22-16-48-17-33(37-22)7-9-38(10-8-33)31(47)50-32(4,5)6/h11-12,22-25,27-28,37,40-43H,7-10,13-17H2,1-6H3,(H,35,44)(H,36,39)(H,45,46)/t22-,23+,24-,25-,27-,28-,34-/m1/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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid has a molecular weight of 708.81 g/mol, XLogP of 0.09, 9 rotatable bonds, 8 hydrogen bond donors, and 12 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-[[(2R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxa-1,9-diazaspiro[5.5]undecan-2-yl]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 177292755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).