(2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C53H64F2N8O16 — CID 174254203

IUPAC(2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESC/N=C(\C)C(CCOc1c(-c2ccc3ncc(CN(C)C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)C[C@H](O)[C@H]5O)c(NC(=O)CCNC(=O)CCOCCOCCN5C(=O)C=CC5=O)c4)n3c2)ccc(F)c1F)=C(N)C(C)(C)O
InChIInChI=1S/C53H64F2N8O16/c1-30(57-4)34(49(56)53(2,3)73)15-20-76-48-35(8-9-36(54)46(48)55)32-7-11-41-59-26-33(63(41)27-32)28-61(5)52(72)77-29-31-6-10-39(78-51-47(69)38(64)25-40(79-51)50(70)71)37(24-31)60-43(66)14-17-58-42(65)16-19-74-22-23-75-21-18-62-44(67)12-13-45(62)68/h6-13,24,26-27,38,40,47,51,64,69,73H,14-23,25,28-29,56H2,1-5H3,(H,58,65)(H,60,66)(H,70,71)/b49-34?,57-30+/t38-,40-,47+,51+/m0/s1
InChIKeyWQGZBAVGNOPJIK-JQNNGOQMSA-N
MW1107.13 g/mol
LogP2.98
Rot. Bonds27

About (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 174254203) has the molecular formula C53H64F2N8O16 and a molecular weight of 1107.13 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID174254203
Molecular FormulaC53H64F2N8O16
Molecular Weight1107.13 g/mol
Exact Mass1106.44
IUPAC Name(2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESC/N=C(\C)C(CCOc1c(-c2ccc3ncc(CN(C)C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)C[C@H](O)[C@H]5O)c(NC(=O)CCNC(=O)CCOCCOCCN5C(=O)C=CC5=O)c4)n3c2)ccc(F)c1F)=C(N)C(C)(C)O
InChIInChI=1S/C53H64F2N8O16/c1-30(57-4)34(49(56)53(2,3)73)15-20-76-48-35(8-9-36(54)46(48)55)32-7-11-41-59-26-33(63(41)27-32)28-61(5)52(72)77-29-31-6-10-39(78-51-47(69)38(64)25-40(79-51)50(70)71)37(24-31)60-43(66)14-17-58-42(65)16-19-74-22-23-75-21-18-62-44(67)12-13-45(62)68/h6-13,24,26-27,38,40,47,51,64,69,73H,14-23,25,28-29,56H2,1-5H3,(H,58,65)(H,60,66)(H,70,71)/b49-34?,57-30+/t38-,40-,47+,51+/m0/s1
InChIKeyWQGZBAVGNOPJIK-JQNNGOQMSA-N
XLogP2.98
TPSA324.94 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.13
LogP ≤ 52.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 174254203) is (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is C/N=C(\C)C(CCOc1c(-c2ccc3ncc(CN(C)C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)C[C@H](O)[C@H]5O)c(NC(=O)CCNC(=O)CCOCCOCCN5C(=O)C=CC5=O)c4)n3c2)ccc(F)c1F)=C(N)C(C)(C)O.
What is the InChIKey of (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is WQGZBAVGNOPJIK-JQNNGOQMSA-N. The full InChI is InChI=1S/C53H64F2N8O16/c1-30(57-4)34(49(56)53(2,3)73)15-20-76-48-35(8-9-36(54)46(48)55)32-7-11-41-59-26-33(63(41)27-32)28-61(5)52(72)77-29-31-6-10-39(78-51-47(69)38(64)25-40(79-51)50(70)71)37(24-31)60-43(66)14-17-58-42(65)16-19-74-22-23-75-21-18-62-44(67)12-13-45(62)68/h6-13,24,26-27,38,40,47,51,64,69,73H,14-23,25,28-29,56H2,1-5H3,(H,58,65)(H,60,66)(H,70,71)/b49-34?,57-30+/t38-,40-,47+,51+/m0/s1.
What are the key properties of (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1107.13 g/mol, XLogP of 2.98, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S)-6-[4-[[[6-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-hydroxy-5-methylhex-3-enoxy]-3,4-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl-methylcarbamoyl]oxymethyl]-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174254203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).