(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

C30H41N5O15 — CID 155589209

IUPAC(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
SMILESCOC(=O)N(C)CCN(C)C(=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)CN2C(=O)CC(C)C2=O)c1
InChIInChI=1S/C30H41N5O15/c1-15-11-21(38)35(26(15)42)13-20(37)31-8-7-19(36)32-17-12-16(14-48-30(46)34(3)10-9-33(2)29(45)47-4)5-6-18(17)49-28-24(41)22(39)23(40)25(50-28)27(43)44/h5-6,12,15,22-25,28,39-41H,7-11,13-14H2,1-4H3,(H,31,37)(H,32,36)(H,43,44)/t15?,22-,23-,24+,25-,28+/m0/s1
InChIKeyQUDUQZBZVGENLI-CRWIIHKESA-N
MW711.68 g/mol
LogP-1.94
Rot. Bonds14

About (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

(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 (PubChem CID 155589209) has the molecular formula C30H41N5O15 and a molecular weight of 711.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155589209
Molecular FormulaC30H41N5O15
Molecular Weight711.68 g/mol
Exact Mass711.26
IUPAC Name(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
SMILESCOC(=O)N(C)CCN(C)C(=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)CN2C(=O)CC(C)C2=O)c1
InChIInChI=1S/C30H41N5O15/c1-15-11-21(38)35(26(15)42)13-20(37)31-8-7-19(36)32-17-12-16(14-48-30(46)34(3)10-9-33(2)29(45)47-4)5-6-18(17)49-28-24(41)22(39)23(40)25(50-28)27(43)44/h5-6,12,15,22-25,28,39-41H,7-11,13-14H2,1-4H3,(H,31,37)(H,32,36)(H,43,44)/t15?,22-,23-,24+,25-,28+/m0/s1
InChIKeyQUDUQZBZVGENLI-CRWIIHKESA-N
XLogP-1.94
TPSA271.11 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.68
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)N(C)CCN(C)C(=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)CN2C(=O)CC(C)C2=O)c1.
What is the InChIKey of (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?
The InChIKey is QUDUQZBZVGENLI-CRWIIHKESA-N. The full InChI is InChI=1S/C30H41N5O15/c1-15-11-21(38)35(26(15)42)13-20(37)31-8-7-19(36)32-17-12-16(14-48-30(46)34(3)10-9-33(2)29(45)47-4)5-6-18(17)49-28-24(41)22(39)23(40)25(50-28)27(43)44/h5-6,12,15,22-25,28,39-41H,7-11,13-14H2,1-4H3,(H,31,37)(H,32,36)(H,43,44)/t15?,22-,23-,24+,25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 711.68 g/mol, XLogP of -1.94, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).