(2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C79H115N7O35S — CID 160806211

About (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

(2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 160806211) has the molecular formula C79H115N7O35S and a molecular weight of 1754.87 g/mol. Its IUPAC name is (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 160806211
• Molecular Formula: C79H115N7O35S
• Molecular Weight: 1754.87 g/mol
• Exact Mass: 1753.72
• IUPAC Name: (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)COCCNC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCN2C(=O)C=CC2=O)CS(=O)(=O)O)c1
• InChI: InChI=1S/C48H72N4O23S.C31H43N3O12/c1-48(2,3)47(64)73-28-31-6-7-36(74-46-44(62)43(61)42(60)37(27-53)75-46)35(25-31)51-38(56)10-13-49-39(57)29-72-18-14-50-45(63)32(30-76(65,66)67)26-34(55)12-17-69-20-22-71-24-23-70-21-19-68-16-4-5-33(54)11-15-52-40(58)8-9-41(52)59;1-31(2,3)30(43)44-17-18-8-9-20(45-29-28(42)27(41)26(40)21(16-35)46-29)19(15-18)33-23(37)12-13-32-22(36)7-5-4-6-14-34-24(38)10-11-25(34)39/h6-9,25,32,37,42-44,46,53,60-62H,4-5,10-24,26-30H2,1-3H3,(H,49,57)(H,50,63)(H,51,56)(H,65,66,67);8-11,15,21,26-29,35,40-42H,4-7,12-14,16-17H2,1-3H3,(H,32,36)(H,33,37)/t32-,37+,42-,43-,44+,46+;21-,26+,27+,28-,29-/m01/s1
• InChIKey: SDSJXJCGGGQRAF-WISMKEFYSA-N
• XLogP: -2.00
• TPSA: 606.28 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 53
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.87
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 160806211) is (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)COCCNC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCN2C(=O)C=CC2=O)CS(=O)(=O)O)c1.

What is the InChIKey of (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is SDSJXJCGGGQRAF-WISMKEFYSA-N. The full InChI is InChI=1S/C48H72N4O23S.C31H43N3O12/c1-48(2,3)47(64)73-28-31-6-7-36(74-46-44(62)43(61)42(60)37(27-53)75-46)35(25-31)51-38(56)10-13-49-39(57)29-72-18-14-50-45(63)32(30-76(65,66)67)26-34(55)12-17-69-20-22-71-24-23-70-21-19-68-16-4-5-33(54)11-15-52-40(58)8-9-41(52)59;1-31(2,3)30(43)44-17-18-8-9-20(45-29-28(42)27(41)26(40)21(16-35)46-29)19(15-18)33-23(37)12-13-32-22(36)7-5-4-6-14-34-24(38)10-11-25(34)39/h6-9,25,32,37,42-44,46,53,60-62H,4-5,10-24,26-30H2,1-3H3,(H,49,57)(H,50,63)(H,51,56)(H,65,66,67);8-11,15,21,26-29,35,40-42H,4-7,12-14,16-17H2,1-3H3,(H,32,36)(H,33,37)/t32-,37+,42-,43-,44+,46+;21-,26+,27+,28-,29-/m01/s1.

What are the key properties of (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

(2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1754.87 g/mol, XLogP of -2.00, 53 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160806211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).