6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C70H81N13O15S2 — CID 138640782

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138640782) has the molecular formula C70H81N13O15S2 and a molecular weight of 1408.63 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 138640782
• Molecular Formula: C70H81N13O15S2
• Molecular Weight: 1408.63 g/mol
• Exact Mass: 1407.54
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(OCCN(CCS(=O)(=O)O)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CN5C(=O)C=CC5=O)C(C)C)cc4)CC4(C)CC(C)(C1)C4(C2)C3
• InChI: InChI=1S/C70H81N13O15S2/c1-41(2)57(78-54(84)32-82-55(85)21-22-56(82)86)61(89)75-51(13-9-24-72-63(71)92)60(88)74-45-17-15-43(16-18-45)33-97-65(93)80(27-29-100(94,95)96)26-28-98-69-36-67(5)34-66(4)35-68(37-69,38-70(66,67)39-69)40-83-42(3)48(30-73-83)46-19-20-53(77-58(46)62(90)91)81-25-23-44-10-8-11-47(49(44)31-81)59(87)79-64-76-50-12-6-7-14-52(50)99-64/h6-8,10-12,14-22,30,41,51,57H,9,13,23-29,31-40H2,1-5H3,(H,74,88)(H,75,89)(H,78,84)(H,90,91)(H3,71,72,92)(H,76,79,87)(H,94,95,96)/t51-,57?,66?,67?,68?,69?,70?/m0/s1
• InChIKey: DYZWZCSUWDHZBY-UDGHHLFUSA-N
• XLogP: 6.98
• TPSA: 386.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.63
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138640782) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(OCCN(CCS(=O)(=O)O)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CN5C(=O)C=CC5=O)C(C)C)cc4)CC4(C)CC(C)(C1)C4(C2)C3.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is DYZWZCSUWDHZBY-UDGHHLFUSA-N. The full InChI is InChI=1S/C70H81N13O15S2/c1-41(2)57(78-54(84)32-82-55(85)21-22-56(82)86)61(89)75-51(13-9-24-72-63(71)92)60(88)74-45-17-15-43(16-18-45)33-97-65(93)80(27-29-100(94,95)96)26-28-98-69-36-67(5)34-66(4)35-68(37-69,38-70(66,67)39-69)40-83-42(3)48(30-73-83)46-19-20-53(77-58(46)62(90)91)81-25-23-44-10-8-11-47(49(44)31-81)59(87)79-64-76-50-12-6-7-14-52(50)99-64/h6-8,10-12,14-22,30,41,51,57H,9,13,23-29,31-40H2,1-5H3,(H,74,88)(H,75,89)(H,78,84)(H,90,91)(H3,71,72,92)(H,76,79,87)(H,94,95,96)/t51-,57?,66?,67?,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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1408.63 g/mol, XLogP of 6.98, 28 rotatable bonds, 8 hydrogen bond donors, and 19 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-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138640782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).