6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C69H79N9O19S2 — CID 153278350

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 153278350) has the molecular formula C69H79N9O19S2 and a molecular weight of 1402.57 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 153278350
• Molecular Formula: C69H79N9O19S2
• Molecular Weight: 1402.57 g/mol
• Exact Mass: 1401.49
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(C)C3(CCC(OCCN(CCS(=O)(=O)O)C(=O)OCc4ccc(CCCNC(=O)CN5C(=O)C=CC5=O)cc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(CC3)C1)C(C)C2
• InChI: InChI=1S/C69H79N9O19S2/c1-39-31-67(38-78-41(3)47(33-71-78)45-15-16-52(73-56(45)62(86)87)76-25-19-43-9-6-10-46(48(43)34-76)61(85)74-65-72-49-11-4-5-12-51(49)98-65)32-40(2)69(39)22-20-68(37-67,21-23-69)95-28-26-75(27-29-99(91,92)93)66(90)94-36-44-14-13-42(8-7-24-70-53(79)35-77-54(80)17-18-55(77)81)30-50(44)96-64-59(84)57(82)58(83)60(97-64)63(88)89/h4-6,9-18,30,33,39-40,57-60,64,82-84H,7-8,19-29,31-32,34-38H2,1-3H3,(H,70,79)(H,86,87)(H,88,89)(H,72,74,85)(H,91,92,93)/t39?,40?,57-,58-,59+,60-,64+,67?,68?,69?/m0/s1
• InChIKey: LSARAXWWHHJKIZ-WIFQOLGRSA-N
• XLogP: 5.92
• TPSA: 389.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1402.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 153278350) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(C)C3(CCC(OCCN(CCS(=O)(=O)O)C(=O)OCc4ccc(CCCNC(=O)CN5C(=O)C=CC5=O)cc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(CC3)C1)C(C)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is LSARAXWWHHJKIZ-WIFQOLGRSA-N. The full InChI is InChI=1S/C69H79N9O19S2/c1-39-31-67(38-78-41(3)47(33-71-78)45-15-16-52(73-56(45)62(86)87)76-25-19-43-9-6-10-46(48(43)34-76)61(85)74-65-72-49-11-4-5-12-51(49)98-65)32-40(2)69(39)22-20-68(37-67,21-23-69)95-28-26-75(27-29-99(91,92)93)66(90)94-36-44-14-13-42(8-7-24-70-53(79)35-77-54(80)17-18-55(77)81)30-50(44)96-64-59(84)57(82)58(83)60(97-64)63(88)89/h4-6,9-18,30,33,39-40,57-60,64,82-84H,7-8,19-29,31-32,34-38H2,1-3H3,(H,70,79)(H,86,87)(H,88,89)(H,72,74,85)(H,91,92,93)/t39?,40?,57-,58-,59+,60-,64+,67?,68?,69?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1402.57 g/mol, XLogP of 5.92, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[6-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-2,12-dimethyl-4-tricyclo[4.2.2.21,4]dodecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 153278350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).