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

C73H84N12O13S — CID 148621354

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 148621354) has the molecular formula C73H84N12O13S and a molecular weight of 1369.61 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 148621354
• Molecular Formula: C73H84N12O13S
• Molecular Weight: 1369.61 g/mol
• Exact Mass: 1368.60
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C73H84N12O13S/c1-44(2)62(80-59(87)16-8-7-11-28-84-60(88)25-26-61(84)89)57(86)32-48(13-12-27-75-67(74)94)64(90)77-50-21-17-46(18-22-50)36-97-69(95)82(6)29-30-98-73-40-70(4)37-71(5,41-73)39-72(38-70,42-73)43-85-45(3)53(33-76-85)51-23-24-55(78-63(51)66(92)93)47-19-20-49-34-83(96)35-54(52(49)31-47)65(91)81-68-79-56-14-9-10-15-58(56)99-68/h9-10,14-15,17-26,31,33-35,44,48,62H,7-8,11-13,16,27-30,32,36-43H2,1-6H3,(H,77,90)(H,80,87)(H,92,93)(H3,74,75,94)(H,79,81,91)/t48-,62+,70?,71?,72?,73?/m1/s1
• InChIKey: NGIHSCDLBIHCPW-JWYDGLSYSA-N
• XLogP: 10.26
• TPSA: 343.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1369.61
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	6
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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 148621354) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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)CC(=O)[C@@H](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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is NGIHSCDLBIHCPW-JWYDGLSYSA-N. The full InChI is InChI=1S/C73H84N12O13S/c1-44(2)62(80-59(87)16-8-7-11-28-84-60(88)25-26-61(84)89)57(86)32-48(13-12-27-75-67(74)94)64(90)77-50-21-17-46(18-22-50)36-97-69(95)82(6)29-30-98-73-40-70(4)37-71(5,41-73)39-72(38-70,42-73)43-85-45(3)53(33-76-85)51-23-24-55(78-63(51)66(92)93)47-19-20-49-34-83(96)35-54(52(49)31-47)65(91)81-68-79-56-14-9-10-15-58(56)99-68/h9-10,14-15,17-26,31,33-35,44,48,62H,7-8,11-13,16,27-30,32,36-43H2,1-6H3,(H,77,90)(H,80,87)(H,92,93)(H3,74,75,94)(H,79,81,91)/t48-,62+,70?,71?,72?,73?/m1/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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1369.61 g/mol, XLogP of 10.26, 30 rotatable bonds, 6 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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 148621354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).