(2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C91H108ClFN17O26S2+ — CID 170688477

About (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170688477) has the molecular formula C91H108ClFN17O26S2+ and a molecular weight of 1974.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170688477
• Molecular Formula: C91H108ClFN17O26S2+
• Molecular Weight: 1974.54 g/mol
• Exact Mass: 1972.68
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6COCc6cn(CCOC(=O)NS(=O)(=O)NCCOCCO[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)nn6)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C91H107ClFN17O26S2/c1-53(2)76(103-70(111)27-38-128-40-35-109-71(112)24-25-72(109)113)84(118)102-65(13-10-28-96-90(94)123)83(117)101-60-21-18-57(58(45-60)49-130-50-62-47-108(106-104-62)34-42-133-91(124)105-138(125,126)99-30-39-129-43-44-132-89-79(116)77(114)78(115)80(136-89)88(121)122)48-110(4)36-31-107(32-37-110)33-41-131-68-23-22-63(54(3)75(68)92)73-74-85(97-52-98-86(74)137-81(73)55-16-19-59(93)20-17-55)135-69(87(119)120)46-56-11-6-8-14-66(56)134-51-61-26-29-95-82(100-61)64-12-7-9-15-67(64)127-5/h6-9,11-12,14-26,29,45,47,52-53,65,69,76-80,89,99,114-116H,10,13,27-28,30-44,46,48-51H2,1-5H3,(H8-,94,96,101,102,103,105,111,117,118,119,120,121,122,123,124)/p+1/t65-,69+,76-,77-,78-,79+,80-,89+/m0/s1
• InChIKey: OOCXQTVMWDNRBZ-INAFXUDTSA-O
• XLogP: 4.73
• TPSA: 568.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 51
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170688477) is (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6COCc6cn(CCOC(=O)NS(=O)(=O)NCCOCCO[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)nn6)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OOCXQTVMWDNRBZ-INAFXUDTSA-O. The full InChI is InChI=1S/C91H107ClFN17O26S2/c1-53(2)76(103-70(111)27-38-128-40-35-109-71(112)24-25-72(109)113)84(118)102-65(13-10-28-96-90(94)123)83(117)101-60-21-18-57(58(45-60)49-130-50-62-47-108(106-104-62)34-42-133-91(124)105-138(125,126)99-30-39-129-43-44-132-89-79(116)77(114)78(115)80(136-89)88(121)122)48-110(4)36-31-107(32-37-110)33-41-131-68-23-22-63(54(3)75(68)92)73-74-85(97-52-98-86(74)137-81(73)55-16-19-59(93)20-17-55)135-69(87(119)120)46-56-11-6-8-14-66(56)134-51-61-26-29-95-82(100-61)64-12-7-9-15-67(64)127-5/h6-9,11-12,14-26,29,45,47,52-53,65,69,76-80,89,99,114-116H,10,13,27-28,30-44,46,48-51H2,1-5H3,(H8-,94,96,101,102,103,105,111,117,118,119,120,121,122,123,124)/p+1/t65-,69+,76-,77-,78-,79+,80-,89+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1974.54 g/mol, XLogP of 4.73, 51 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170688477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).