6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C70H83N13O12S — CID 155041850

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155041850) has the molecular formula C70H83N13O12S and a molecular weight of 1330.58 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 155041850
• Molecular Formula: C70H83N13O12S
• Molecular Weight: 1330.58 g/mol
• Exact Mass: 1329.60
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CCC1C(OCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc1)CC(C)(C3)C2
• InChI: InChI=1S/C70H83N13O12S/c1-41(2)59(78-56(84)26-30-82-57(85)22-23-58(82)86)63(89)75-52(14-10-28-72-65(71)92)62(88)74-45-18-16-43(17-19-45)36-95-67(93)80(6)31-32-94-53-33-69(5)37-68(4)27-24-50(53)70(38-68,39-69)40-83-42(3)48(34-73-83)46-20-21-55(77-60(46)64(90)91)81-29-25-44-11-9-12-47(49(44)35-81)61(87)79-66-76-51-13-7-8-15-54(51)96-66/h7-9,11-13,15-23,34,41,50,52-53,59H,10,14,24-33,35-40H2,1-6H3,(H,74,88)(H,75,89)(H,78,84)(H,90,91)(H3,71,72,92)(H,76,79,87)/t50?,52-,53?,59-,68?,69?,70?/m0/s1
• InChIKey: OIWBZCDOTUEBAW-IWQOHLHASA-N
• XLogP: 8.35
• TPSA: 331.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.58
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 155041850) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CCC1C(OCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc1)CC(C)(C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is OIWBZCDOTUEBAW-IWQOHLHASA-N. The full InChI is InChI=1S/C70H83N13O12S/c1-41(2)59(78-56(84)26-30-82-57(85)22-23-58(82)86)63(89)75-52(14-10-28-72-65(71)92)62(88)74-45-18-16-43(17-19-45)36-95-67(93)80(6)31-32-94-53-33-69(5)37-68(4)27-24-50(53)70(38-68,39-69)40-83-42(3)48(34-73-83)46-20-21-55(77-60(46)64(90)91)81-29-25-44-11-9-12-47(49(44)35-81)61(87)79-66-76-51-13-7-8-15-54(51)96-66/h7-9,11-13,15-23,34,41,50,52-53,59H,10,14,24-33,35-40H2,1-6H3,(H,74,88)(H,75,89)(H,78,84)(H,90,91)(H3,71,72,92)(H,76,79,87)/t50?,52-,53?,59-,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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1330.58 g/mol, XLogP of 8.35, 26 rotatable bonds, 7 hydrogen bond donors, and 17 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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-1,7-dimethyl-9-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).