6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C78H96N10O20S2 — CID 121405682

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121405682) has the molecular formula C78H96N10O20S2 and a molecular weight of 1557.81 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 121405682
• Molecular Formula: C78H96N10O20S2
• Molecular Weight: 1557.81 g/mol
• Exact Mass: 1556.62
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CC2(C)CC(C)CC(OCCN(CCC(O)CO)C(=O)OCc3ccc(CCCCNC(=O)CN4C(=O)[C@@H](N5C(=O)C=CC5=O)C[C@H]4COCCS(C)=O)cc3O[C@@H]3OC(C(=O)O)C[C@H](O)[C@H]3O)(C2)C1
• InChI: InChI=1S/C78H96N10O20S2/c1-46-34-76(3)42-77(4,45-87-47(2)55(36-80-87)53-18-19-63(82-67(53)72(100)101)85-25-22-49-12-10-13-54(56(49)37-85)69(96)83-74-81-57-14-6-7-15-62(57)109-74)44-78(35-46,43-76)106-28-27-84(26-23-52(90)39-89)75(102)105-40-50-17-16-48(31-60(50)107-73-68(95)59(91)33-61(108-73)71(98)99)11-8-9-24-79-64(92)38-86-51(41-104-29-30-110(5)103)32-58(70(86)97)88-65(93)20-21-66(88)94/h6-7,10,12-21,31,36,46,51-52,58-59,61,68,73,89-91,95H,8-9,11,22-30,32-35,37-45H2,1-5H3,(H,79,92)(H,98,99)(H,100,101)(H,81,83,96)/t46?,51-,52?,58-,59-,61?,68+,73+,76?,77?,78?,110?/m0/s1
• InChIKey: OIMGTBIHXUYIPW-QDTRXXEWSA-N
• XLogP: 6.17
• TPSA: 401.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1557.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121405682) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CC2(C)CC(C)CC(OCCN(CCC(O)CO)C(=O)OCc3ccc(CCCCNC(=O)CN4C(=O)[C@@H](N5C(=O)C=CC5=O)C[C@H]4COCCS(C)=O)cc3O[C@@H]3OC(C(=O)O)C[C@H](O)[C@H]3O)(C2)C1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is OIMGTBIHXUYIPW-QDTRXXEWSA-N. The full InChI is InChI=1S/C78H96N10O20S2/c1-46-34-76(3)42-77(4,45-87-47(2)55(36-80-87)53-18-19-63(82-67(53)72(100)101)85-25-22-49-12-10-13-54(56(49)37-85)69(96)83-74-81-57-14-6-7-15-62(57)109-74)44-78(35-46,43-76)106-28-27-84(26-23-52(90)39-89)75(102)105-40-50-17-16-48(31-60(50)107-73-68(95)59(91)33-61(108-73)71(98)99)11-8-9-24-79-64(92)38-86-51(41-104-29-30-110(5)103)32-58(70(86)97)88-65(93)20-21-66(88)94/h6-7,10,12-21,31,36,46,51-52,58-59,61,68,73,89-91,95H,8-9,11,22-30,32-35,37-45H2,1-5H3,(H,79,92)(H,98,99)(H,100,101)(H,81,83,96)/t46?,51-,52?,58-,59-,61?,68+,73+,76?,77?,78?,110?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1557.81 g/mol, XLogP of 6.17, 33 rotatable bonds, 8 hydrogen bond donors, and 24 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-[[1-[2-[[2-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(2-methylsulfinylethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxycarbonyl-(3,4-dihydroxybutyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121405682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).