6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C71H91N13O15S3 — CID 176806479

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 176806479) has the molecular formula C71H91N13O15S3 and a molecular weight of 1462.79 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 176806479
• Molecular Formula: C71H91N13O15S3
• Molecular Weight: 1462.79 g/mol
• Exact Mass: 1461.59
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: C=CS(=O)(=O)NCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)CCS(=O)(=O)O)cc1)C(C)C
• InChI: InChI=1S/C71H91N13O15S3/c1-7-101(93,94)75-29-12-8-9-20-58(85)80-59(45(2)3)63(88)77-55(18-14-28-73-65(72)91)62(87)76-49-23-21-47(22-24-49)37-98-67(92)82(32-34-102(95,96)97)31-33-99-71-41-68(5)38-69(6,42-71)40-70(39-68,43-71)44-84-46(4)52(35-74-84)50-25-26-57(79-60(50)64(89)90)83-30-27-48-15-13-16-51(53(48)36-83)61(86)81-66-78-54-17-10-11-19-56(54)100-66/h7,10-11,13,15-17,19,21-26,35,45,55,59,75H,1,8-9,12,14,18,20,27-34,36-44H2,2-6H3,(H,76,87)(H,77,88)(H,80,85)(H,89,90)(H3,72,73,91)(H,78,81,86)(H,95,96,97)/t55-,59+,68?,69?,70?,71?/m0/s1
• InChIKey: GEXLMJMVUDBCOK-MIJXEGJVSA-N
• XLogP: 8.67
• TPSA: 394.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1462.79
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 176806479) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is C=CS(=O)(=O)NCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)CCS(=O)(=O)O)cc1)C(C)C.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is GEXLMJMVUDBCOK-MIJXEGJVSA-N. The full InChI is InChI=1S/C71H91N13O15S3/c1-7-101(93,94)75-29-12-8-9-20-58(85)80-59(45(2)3)63(88)77-55(18-14-28-73-65(72)91)62(87)76-49-23-21-47(22-24-49)37-98-67(92)82(32-34-102(95,96)97)31-33-99-71-41-68(5)38-69(6,42-71)40-70(39-68,43-71)44-84-46(4)52(35-74-84)50-25-26-57(79-60(50)64(89)90)83-30-27-48-15-13-16-51(53(48)36-83)61(86)81-66-78-54-17-10-11-19-56(54)100-66/h7,10-11,13,15-17,19,21-26,35,45,55,59,75H,1,8-9,12,14,18,20,27-34,36-44H2,2-6H3,(H,76,87)(H,77,88)(H,80,85)(H,89,90)(H3,72,73,91)(H,78,81,86)(H,95,96,97)/t55-,59+,68?,69?,70?,71?/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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(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-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1462.79 g/mol, XLogP of 8.67, 34 rotatable bonds, 9 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-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(ethenylsulfonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176806479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).