6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C80H100N12O17S2 — CID 153008045

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 153008045) has the molecular formula C80H100N12O17S2 and a molecular weight of 1565.88 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 153008045
• Molecular Formula: C80H100N12O17S2
• Molecular Weight: 1565.88 g/mol
• Exact Mass: 1564.68
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCN(CCC(=O)O)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)CCS(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C80H100N12O17S2/c1-51(2)59(40-56(93)14-7-6-10-30-91-67(95)25-26-68(91)96)72(100)84-62(17-12-29-82-74(81)103)64(94)39-53-19-21-54(22-20-53)43-108-76(104)89(32-28-69(97)98)34-33-88(36-38-111(105,106)107)35-37-109-80-47-77(4)44-78(5,48-80)46-79(45-77,49-80)50-92-52(3)60(41-83-92)57-23-24-66(86-70(57)73(101)102)90-31-27-55-13-11-15-58(61(55)42-90)71(99)87-75-85-63-16-8-9-18-65(63)110-75/h8-9,11,13,15-16,18-26,41,51,59,62H,6-7,10,12,14,17,27-40,42-50H2,1-5H3,(H,84,100)(H,97,98)(H,101,102)(H3,81,82,103)(H,85,87,99)(H,105,106,107)/t59?,62-,77?,78?,79?,80?/m0/s1
• InChIKey: UZMXNHYGHXEMPK-AEARSFSGSA-N
• XLogP: 9.58
• TPSA: 402.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.88
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 153008045) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CCN(CCC(=O)O)C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)CCS(=O)(=O)O)(C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is UZMXNHYGHXEMPK-AEARSFSGSA-N. The full InChI is InChI=1S/C80H100N12O17S2/c1-51(2)59(40-56(93)14-7-6-10-30-91-67(95)25-26-68(91)96)72(100)84-62(17-12-29-82-74(81)103)64(94)39-53-19-21-54(22-20-53)43-108-76(104)89(32-28-69(97)98)34-33-88(36-38-111(105,106)107)35-37-109-80-47-77(4)44-78(5,48-80)46-79(45-77,49-80)50-92-52(3)60(41-83-92)57-23-24-66(86-70(57)73(101)102)90-31-27-55-13-11-15-58(61(55)42-90)71(99)87-75-85-63-16-8-9-18-65(63)110-75/h8-9,11,13,15-16,18-26,41,51,59,62H,6-7,10,12,14,17,27-40,42-50H2,1-5H3,(H,84,100)(H,97,98)(H,101,102)(H3,81,82,103)(H,85,87,99)(H,105,106,107)/t59?,62-,77?,78?,79?,80?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1565.88 g/mol, XLogP of 9.58, 40 rotatable bonds, 7 hydrogen bond donors, and 21 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-[[3-[2-[2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 153008045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).