6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C75H92N12O15S — CID 161216338

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 161216338) has the molecular formula C75H92N12O15S and a molecular weight of 1433.70 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 161216338
• Molecular Formula: C75H92N12O15S
• Molecular Weight: 1433.70 g/mol
• Exact Mass: 1432.65
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4c(OCC(=O)O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CC2(C)CC(C)(C)CC(OCCN(C)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)(C1)C2
• InChI: InChI=1S/C75H92N12O15S/c1-45(2)65(82-61(89)17-9-8-12-30-86-62(90)26-27-63(86)91)57(88)34-49(14-13-29-77-70(76)98)67(94)79-50-20-18-47(19-21-50)40-101-72(99)84(7)32-33-102-75-36-48(35-74(6,44-75)42-73(4,5)43-75)38-87-46(3)54(37-78-87)52-23-25-60(81-66(52)69(96)97)85-31-28-51-55(39-85)53(22-24-58(51)100-41-64(92)93)68(95)83-71-80-56-15-10-11-16-59(56)103-71/h10-11,15-16,18-27,37,45,48-49,65H,8-9,12-14,17,28-36,38-44H2,1-7H3,(H,79,94)(H,82,89)(H,92,93)(H,96,97)(H3,76,77,98)(H,80,83,95)/t48?,49?,65-,74?,75?/m0/s1
• InChIKey: UWXMASAUDQTZMN-XJHCMLQNSA-N
• XLogP: 10.08
• TPSA: 366.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1433.70
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	7
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)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 161216338) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4c(OCC(=O)O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CC2(C)CC(C)(C)CC(OCCN(C)C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)(C1)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is UWXMASAUDQTZMN-XJHCMLQNSA-N. The full InChI is InChI=1S/C75H92N12O15S/c1-45(2)65(82-61(89)17-9-8-12-30-86-62(90)26-27-63(86)91)57(88)34-49(14-13-29-77-70(76)98)67(94)79-50-20-18-47(19-21-50)40-101-72(99)84(7)32-33-102-75-36-48(35-74(6,44-75)42-73(4,5)43-75)38-87-46(3)54(37-78-87)52-23-25-60(81-66(52)69(96)97)85-31-28-51-55(39-85)53(22-24-58(51)100-41-64(92)93)68(95)83-71-80-56-15-10-11-16-59(56)103-71/h10-11,15-16,18-27,37,45,48-49,65H,8-9,12-14,17,28-36,38-44H2,1-7H3,(H,79,94)(H,82,89)(H,92,93)(H,96,97)(H3,76,77,98)(H,80,83,95)/t48?,49?,65-,74?,75?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1433.70 g/mol, XLogP of 10.08, 33 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-(carboxymethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[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]-5,7,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 161216338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).