6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C70H82N10O18S — CID 146600092

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-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-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 146600092) has the molecular formula C70H82N10O18S and a molecular weight of 1383.54 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]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-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 146600092
• Molecular Formula: C70H82N10O18S
• Molecular Weight: 1383.54 g/mol
• Exact Mass: 1382.55
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CNC(=O)CCN(CCOCCC1(C)CC2(C)CCCC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(C2)C1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C70H82N10O18S/c1-41-47(45-16-17-52(75-57(45)63(89)90)78-26-20-42-10-7-11-46(48(42)34-78)62(88)76-66-74-49-12-5-6-13-51(49)99-66)33-73-80(41)40-70-23-8-22-68(2,38-70)37-69(3,39-70)24-30-94-31-28-77(27-21-53(81)71-4)67(93)96-36-43-14-15-44(97-65-60(87)58(85)59(86)61(98-65)64(91)92)32-50(43)95-29-9-25-72-54(82)35-79-55(83)18-19-56(79)84/h5-7,10-19,32-33,58-61,65,85-87H,8-9,20-31,34-40H2,1-4H3,(H,71,81)(H,72,82)(H,89,90)(H,91,92)(H,74,76,88)/t58-,59-,60+,61-,65+,68?,69?,70?/m0/s1
• InChIKey: ACVTVQRMGCDSAG-LSZGGEFTSA-N
• XLogP: 6.01
• TPSA: 373.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1383.54
LogP ≤ 5	6.01
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'}

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-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]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-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 146600092) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]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-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]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-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CNC(=O)CCN(CCOCCC1(C)CC2(C)CCCC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(C2)C1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ACVTVQRMGCDSAG-LSZGGEFTSA-N. The full InChI is InChI=1S/C70H82N10O18S/c1-41-47(45-16-17-52(75-57(45)63(89)90)78-26-20-42-10-7-11-46(48(42)34-78)62(88)76-66-74-49-12-5-6-13-51(49)99-66)33-73-80(41)40-70-23-8-22-68(2,38-70)37-69(3,39-70)24-30-94-31-28-77(27-21-53(81)71-4)67(93)96-36-43-14-15-44(97-65-60(87)58(85)59(86)61(98-65)64(91)92)32-50(43)95-29-9-25-72-54(82)35-79-55(83)18-19-56(79)84/h5-7,10-19,32-33,58-61,65,85-87H,8-9,20-31,34-40H2,1-4H3,(H,71,81)(H,72,82)(H,89,90)(H,91,92)(H,74,76,88)/t58-,59-,60+,61-,65+,68?,69?,70?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]ethoxy]ethyl]-3,5-dimethyl-1-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-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]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 1383.54 g/mol, XLogP of 6.01, 28 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-[[3-[2-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propoxy]phenyl]methoxycarbonyl-[3-(methylamino)-3-oxopropyl]amino]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 146600092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).