6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C72H83N9O18S — CID 146600283

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 146600283) has the molecular formula C72H83N9O18S and a molecular weight of 1394.57 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 146600283
• Molecular Formula: C72H83N9O18S
• Molecular Weight: 1394.57 g/mol
• Exact Mass: 1393.56
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CCCC(C)(CC(C)(CCOCCN(C)C(=O)OCc3ccc(OCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C1)C2
• InChI: InChI=1S/C72H83N9O18S/c1-43-50(47-17-19-51(76-59(47)65(89)90)44-15-18-52-49(35-44)48(22-26-73-52)64(88)78-68-77-53-11-7-8-12-55(53)100-68)37-75-81(43)42-72-24-10-23-70(2,40-72)39-71(3,41-72)25-30-94-32-29-79(4)69(93)97-38-45-14-16-46(36-54(45)98-67-62(87)60(85)61(86)63(99-67)66(91)92)96-34-33-95-31-27-74-56(82)13-6-5-9-28-80-57(83)20-21-58(80)84/h7-8,11-12,14-22,26,35-37,60-63,67,85-87H,5-6,9-10,13,23-25,27-34,38-42H2,1-4H3,(H,74,82)(H,89,90)(H,91,92)(H,77,78,88)/t60-,61-,62+,63-,67+,70?,71?,72?/m0/s1
• InChIKey: JPYMJESXTFMYBK-FRDJXKCSSA-N
• XLogP: 8.34
• TPSA: 363.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1394.57
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 146600283) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CCCC(C)(CC(C)(CCOCCN(C)C(=O)OCc3ccc(OCCOCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C1)C2.

What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is JPYMJESXTFMYBK-FRDJXKCSSA-N. The full InChI is InChI=1S/C72H83N9O18S/c1-43-50(47-17-19-51(76-59(47)65(89)90)44-15-18-52-49(35-44)48(22-26-73-52)64(88)78-68-77-53-11-7-8-12-55(53)100-68)37-75-81(43)42-72-24-10-23-70(2,40-72)39-71(3,41-72)25-30-94-32-29-79(4)69(93)97-38-45-14-16-46(36-54(45)98-67-62(87)60(85)61(86)63(99-67)66(91)92)96-34-33-95-31-27-74-56(82)13-6-5-9-28-80-57(83)20-21-58(80)84/h7-8,11-12,14-22,26,35-37,60-63,67,85-87H,5-6,9-10,13,23-25,27-34,38-42H2,1-4H3,(H,74,82)(H,89,90)(H,91,92)(H,77,78,88)/t60-,61-,62+,63-,67+,70?,71?,72?/m0/s1.

What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1394.57 g/mol, XLogP of 8.34, 31 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[[3-[2-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146600283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).