6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C72H83N13O13S — CID 121405583

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121405583) has the molecular formula C72H83N13O13S and a molecular weight of 1370.60 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 121405583
• Molecular Formula: C72H83N13O13S
• Molecular Weight: 1370.60 g/mol
• Exact Mass: 1369.60
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4c[n+]([O-])cc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C72H83N13O13S/c1-43(2)60(80-57(86)16-8-7-11-28-84-58(87)25-26-59(84)88)64(91)78-55(14-12-27-74-66(73)94)63(90)76-48-21-17-45(18-22-48)35-97-68(95)82(6)29-30-98-72-39-69(4)36-70(5,40-72)38-71(37-69,41-72)42-85-44(3)51(32-75-85)49-23-24-53(77-61(49)65(92)93)46-19-20-47-33-83(96)34-52(50(47)31-46)62(89)81-67-79-54-13-9-10-15-56(54)99-67/h9-10,13,15,17-26,31-34,43,55,60H,7-8,11-12,14,16,27-30,35-42H2,1-6H3,(H,76,90)(H,78,91)(H,80,86)(H,92,93)(H3,73,74,94)(H,79,81,89)/t55-,60?,69?,70?,71?,72?/m0/s1
• InChIKey: OVLCJRLFSPOQKW-ZRDFGECPSA-N
• XLogP: 9.17
• TPSA: 355.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.60
LogP ≤ 5	9.17
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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121405583) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4c[n+]([O-])cc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2.

What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is OVLCJRLFSPOQKW-ZRDFGECPSA-N. The full InChI is InChI=1S/C72H83N13O13S/c1-43(2)60(80-57(86)16-8-7-11-28-84-58(87)25-26-59(84)88)64(91)78-55(14-12-27-74-66(73)94)63(90)76-48-21-17-45(18-22-48)35-97-68(95)82(6)29-30-98-72-39-69(4)36-70(5,40-72)38-71(37-69,41-72)42-85-44(3)51(32-75-85)49-23-24-53(77-61(49)65(92)93)46-19-20-47-33-83(96)34-52(50(47)31-46)62(89)81-67-79-54-13-9-10-15-56(54)99-67/h9-10,13,15,17-26,31-34,43,55,60H,7-8,11-12,14,16,27-30,35-42H2,1-6H3,(H,76,90)(H,78,91)(H,80,86)(H,92,93)(H3,73,74,94)(H,79,81,89)/t55-,60?,69?,70?,71?,72?/m0/s1.

What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1370.60 g/mol, XLogP of 9.17, 29 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121405583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).