6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C75H96N14O14S2 — CID 155242287

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155242287) has the molecular formula C75H96N14O14S2 and a molecular weight of 1481.81 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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 155242287
• Molecular Formula: C75H96N14O14S2
• Molecular Weight: 1481.81 g/mol
• Exact Mass: 1480.67
• 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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CCCC1(C)CCC2CCC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(CC2OCCN(CCS(N)(=O)=O)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1
• InChI: InChI=1S/C75H96N14O14S2/c1-6-31-74(5)32-28-51-29-33-75(45-74,46-89-48(4)55(42-79-89)53-24-25-61(83-66(53)70(96)97)87-36-30-50-14-12-15-54(56(50)43-87)67(93)85-72-82-57-16-9-10-18-60(57)104-72)41-59(51)102-39-37-86(38-40-105(77,100)101)73(99)103-44-49-20-22-52(23-21-49)80-68(94)58(17-13-34-78-71(76)98)81-69(95)65(47(2)3)84-62(90)19-8-7-11-35-88-63(91)26-27-64(88)92/h9-10,12,14-16,18,20-27,42,47,51,58-59,65H,6-8,11,13,17,19,28-41,43-46H2,1-5H3,(H,80,94)(H,81,95)(H,84,90)(H,96,97)(H3,76,78,98)(H2,77,100,101)(H,82,85,93)/t51?,58-,59?,65-,74?,75?/m0/s1
• InChIKey: SCNSEKUTMWVENV-LFKNZAIWSA-N
• XLogP: 8.96
• TPSA: 391.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1481.81
LogP ≤ 5	8.96
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'}

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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 155242287) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CCCC1(C)CCC2CCC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(CC2OCCN(CCS(N)(=O)=O)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1.

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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is SCNSEKUTMWVENV-LFKNZAIWSA-N. The full InChI is InChI=1S/C75H96N14O14S2/c1-6-31-74(5)32-28-51-29-33-75(45-74,46-89-48(4)55(42-79-89)53-24-25-61(83-66(53)70(96)97)87-36-30-50-14-12-15-54(56(50)43-87)67(93)85-72-82-57-16-9-10-18-60(57)104-72)41-59(51)102-39-37-86(38-40-105(77,100)101)73(99)103-44-49-20-22-52(23-21-49)80-68(94)58(17-13-34-78-71(76)98)81-69(95)65(47(2)3)84-62(90)19-8-7-11-35-88-63(91)26-27-64(88)92/h9-10,12,14-16,18,20-27,42,47,51,58-59,65H,6-8,11,13,17,19,28-41,43-46H2,1-5H3,(H,80,94)(H,81,95)(H,84,90)(H,96,97)(H3,76,78,98)(H2,77,100,101)(H,82,85,93)/t51?,58-,59?,65-,74?,75?/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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1481.81 g/mol, XLogP of 8.96, 34 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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfamoylethyl)amino]ethoxy]-3-methyl-3-propyl-1-bicyclo[4.2.2]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155242287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).