(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H48N6O15 — CID 158960686

IUPAC(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(NC(=O)CCNC(=O)CC[C@@H](CC(=O)CCC(=O)N(C)CC(N)=O)C(=O)NCCN)c1
InChIInChI=1S/C33H48N6O15/c1-17(40)52-16-18-3-6-22(53-33-29(48)27(46)28(47)30(54-33)32(50)51)21(13-18)38-25(44)9-11-36-24(43)7-4-19(31(49)37-12-10-34)14-20(41)5-8-26(45)39(2)15-23(35)42/h3,6,13,19,27-30,33,46-48H,4-5,7-12,14-16,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,49)(H,38,44)(H,50,51)/t19-,27+,28+,29-,30+,33-/m0/s1
InChIKeySOPFFOIUSBENSX-LEHYLSNUSA-N
MW768.77 g/mol
LogP-3.38
Rot. Bonds22

About (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158960686) has the molecular formula C33H48N6O15 and a molecular weight of 768.77 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID158960686
Molecular FormulaC33H48N6O15
Molecular Weight768.77 g/mol
Exact Mass768.32
IUPAC Name(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(NC(=O)CCNC(=O)CC[C@@H](CC(=O)CCC(=O)N(C)CC(N)=O)C(=O)NCCN)c1
InChIInChI=1S/C33H48N6O15/c1-17(40)52-16-18-3-6-22(53-33-29(48)27(46)28(47)30(54-33)32(50)51)21(13-18)38-25(44)9-11-36-24(43)7-4-19(31(49)37-12-10-34)14-20(41)5-8-26(45)39(2)15-23(35)42/h3,6,13,19,27-30,33,46-48H,4-5,7-12,14-16,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,49)(H,38,44)(H,50,51)/t19-,27+,28+,29-,30+,33-/m0/s1
InChIKeySOPFFOIUSBENSX-LEHYLSNUSA-N
XLogP-3.38
TPSA336.54 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.77
LogP ≤ 5-3.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155043289
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 164587913
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159315190
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703
(3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170571061
(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 145375010
(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
CID 163265498
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-[[(5S)-5-amino-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(3-aminopropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159315188
6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175628455
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-2-[3-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid
CID 155589209

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158960686) is (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(NC(=O)CCNC(=O)CC[C@@H](CC(=O)CCC(=O)N(C)CC(N)=O)C(=O)NCCN)c1.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is SOPFFOIUSBENSX-LEHYLSNUSA-N. The full InChI is InChI=1S/C33H48N6O15/c1-17(40)52-16-18-3-6-22(53-33-29(48)27(46)28(47)30(54-33)32(50)51)21(13-18)38-25(44)9-11-36-24(43)7-4-19(31(49)37-12-10-34)14-20(41)5-8-26(45)39(2)15-23(35)42/h3,6,13,19,27-30,33,46-48H,4-5,7-12,14-16,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,49)(H,38,44)(H,50,51)/t19-,27+,28+,29-,30+,33-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 768.77 g/mol, XLogP of -3.38, 22 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-[4-(acetyloxymethyl)-2-[3-[[(4S)-4-(2-aminoethylcarbamoyl)-9-[(2-amino-2-oxoethyl)-methylamino]-6,9-dioxononanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158960686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).