(2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C99H150N16O37S2 — CID 174247270

About (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174247270) has the molecular formula C99H150N16O37S2 and a molecular weight of 2220.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 174247270
• Molecular Formula: C99H150N16O37S2
• Molecular Weight: 2220.50 g/mol
• Exact Mass: 2218.98
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CCC(=O)NCCOCCOCCOCCn3cc(COCCN(CCOC/C(N)=C/N(N)CCOCCOCCOCCNC(=O)CCc4cc5c(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)C)C(C)C)c5s4)C(=O)COCCOCCN4C(=O)C=CC4=O)nn3)sc12)C(C)C
• InChI: InChI=1S/C99H150N16O37S2/c1-57(2)76(90(127)102-9)105-91(128)78(59(5)6)110(12)98(135)147-52-61-14-18-69(149-96-84(125)80(121)82(123)86(151-96)94(131)132)67-48-65(153-88(61)67)16-20-72(117)104-25-32-138-39-43-143-45-41-140-36-29-114-51-64(107-108-114)55-145-34-27-112(75(120)56-146-47-46-141-37-30-115-73(118)22-23-74(115)119)26-33-144-54-63(100)50-113(101)28-35-139-40-44-142-42-38-137-31-24-103-71(116)21-17-66-49-68-70(150-97-85(126)81(122)83(124)87(152-97)95(133)134)19-15-62(89(68)154-66)53-148-99(136)111(13)79(60(7)8)92(129)106-77(58(3)4)93(130)109(10)11/h14-15,18-19,22-23,48-51,57-60,76-87,96-97,121-126H,16-17,20-21,24-47,52-56,100-101H2,1-13H3,(H,102,127)(H,103,116)(H,104,117)(H,105,128)(H,106,129)(H,131,132)(H,133,134)/b63-50-/t76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86-,87-,96+,97+/m0/s1
• InChIKey: GEXIDOMYIIZQHJ-KFNCEOSNSA-N
• XLogP: -1.56
• TPSA: 693.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 71
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.50
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174247270) is (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CCC(=O)NCCOCCOCCOCCn3cc(COCCN(CCOC/C(N)=C/N(N)CCOCCOCCOCCNC(=O)CCc4cc5c(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)C)C(C)C)c5s4)C(=O)COCCOCCN4C(=O)C=CC4=O)nn3)sc12)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GEXIDOMYIIZQHJ-KFNCEOSNSA-N. The full InChI is InChI=1S/C99H150N16O37S2/c1-57(2)76(90(127)102-9)105-91(128)78(59(5)6)110(12)98(135)147-52-61-14-18-69(149-96-84(125)80(121)82(123)86(151-96)94(131)132)67-48-65(153-88(61)67)16-20-72(117)104-25-32-138-39-43-143-45-41-140-36-29-114-51-64(107-108-114)55-145-34-27-112(75(120)56-146-47-46-141-37-30-115-73(118)22-23-74(115)119)26-33-144-54-63(100)50-113(101)28-35-139-40-44-142-42-38-137-31-24-103-71(116)21-17-66-49-68-70(150-97-85(126)81(122)83(124)87(152-97)95(133)134)19-15-62(89(68)154-66)53-148-99(136)111(13)79(60(7)8)92(129)106-77(58(3)4)93(130)109(10)11/h14-15,18-19,22-23,48-51,57-60,76-87,96-97,121-126H,16-17,20-21,24-47,52-56,100-101H2,1-13H3,(H,102,127)(H,103,116)(H,104,117)(H,105,128)(H,106,129)(H,131,132)(H,133,134)/b63-50-/t76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86-,87-,96+,97+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2220.50 g/mol, XLogP of -1.56, 71 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[2-[3-[2-[2-[2-[2-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[3-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-7-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]ethyl-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174247270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).