(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C65H92N9O19S+ — CID 166791559

About (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166791559) has the molecular formula C65H92N9O19S+ and a molecular weight of 1335.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 166791559
• Molecular Formula: C65H92N9O19S+
• Molecular Weight: 1335.56 g/mol
• Exact Mass: 1334.62
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H](C(C)C(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)[C@@H](C)CC
• InChI: InChI=1S/C65H91N9O19S/c1-12-35(3)50(60(84)72(9)43(13-2)37(5)54(90-11)59-70-42(34-94-59)56(81)68-40(29-36(4)61(85)86)30-38-19-15-14-16-20-38)71-58(83)45-21-17-18-28-74(45,10)33-39-22-23-46(91-63-53(80)51(78)52(79)55(92-63)62(87)88)41(31-39)69-47(75)26-27-66-57(82)44(73-48(76)24-25-49(73)77)32-67-64(89)93-65(6,7)8/h14-16,19-20,22-25,31,34-37,40,43-45,50-55,63,78-80H,12-13,17-18,21,26-30,32-33H2,1-11H3,(H6-,66,67,68,69,71,75,81,82,83,85,86,87,88,89)/p+1/t35-,36-,37?,40+,43+,44?,45+,50-,51-,52-,53+,54?,55-,63+,74?/m0/s1
• InChIKey: ZYGSOJUOBSPWNI-WLFWBURFSA-O
• XLogP: 3.42
• TPSA: 388.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166791559) is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H](C(C)C(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)[C@@H](C)CC.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZYGSOJUOBSPWNI-WLFWBURFSA-O. The full InChI is InChI=1S/C65H91N9O19S/c1-12-35(3)50(60(84)72(9)43(13-2)37(5)54(90-11)59-70-42(34-94-59)56(81)68-40(29-36(4)61(85)86)30-38-19-15-14-16-20-38)71-58(83)45-21-17-18-28-74(45,10)33-39-22-23-46(91-63-53(80)51(78)52(79)55(92-63)62(87)88)41(31-39)69-47(75)26-27-66-57(82)44(73-48(76)24-25-49(73)77)32-67-64(89)93-65(6,7)8/h14-16,19-20,22-25,31,34-37,40,43-45,50-55,63,78-80H,12-13,17-18,21,26-30,32-33H2,1-11H3,(H6-,66,67,68,69,71,75,81,82,83,85,86,87,88,89)/p+1/t35-,36-,37?,40+,43+,44?,45+,50-,51-,52-,53+,54?,55-,63+,74?/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1335.56 g/mol, XLogP of 3.42, 31 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166791559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).