6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide

C84H108N12O25S3 — CID 165024336

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide (PubChem CID 165024336) has the molecular formula C84H108N12O25S3 and a molecular weight of 1782.05 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-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide
• PubChem CID: 165024336
• Molecular Formula: C84H108N12O25S3
• Molecular Weight: 1782.05 g/mol
• Exact Mass: 1780.67
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide
• SMILES: CSC(C)C(=O)N[C@H]1C[C@@H](COCCS(=O)(=O)O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N(CCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)CC[C@H](O)CO)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O.O=C=O
• InChI: InChI=1S/C83H108N12O23S3.CO2/c1-45(2)65(90-64(98)34-94-53(37-115-28-29-121(112,113)114)31-60(75(94)106)87-72(103)48(5)119-8)74(105)85-46(3)71(102)86-52-18-16-51(50(30-52)17-20-61-67(99)68(100)69(101)70(118-61)77(109)110)36-116-79(111)92(25-23-54(97)35-96)26-27-117-83-41-80(6)38-81(7,42-83)40-82(39-80,43-83)44-95-47(4)57(32-84-95)55-19-21-63(89-66(55)76(107)108)93-24-22-49-12-11-13-56(58(49)33-93)73(104)91-78-88-59-14-9-10-15-62(59)120-78;2-1-3/h9-16,18-19,21,30,32,45-46,48,53-54,60-61,65,67-70,96-97,99-101H,17,20,22-29,31,33-44H2,1-8H3,(H,85,105)(H,86,102)(H,87,103)(H,90,98)(H,107,108)(H,109,110)(H,88,91,104)(H,112,113,114);/t46-,48?,53-,54-,60-,61-,65-,67-,68+,69-,70-,80?,81?,82?,83?;/m0./s1
• InChIKey: LQJMPZYYPLTWQA-CUULGZLPSA-N
• XLogP: 4.50
• TPSA: 534.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.05
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide (CID 165024336) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide.

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-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide is CSC(C)C(=O)N[C@H]1C[C@@H](COCCS(=O)(=O)O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N(CCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)CC[C@H](O)CO)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O.O=C=O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide?

The InChIKey is LQJMPZYYPLTWQA-CUULGZLPSA-N. The full InChI is InChI=1S/C83H108N12O23S3.CO2/c1-45(2)65(90-64(98)34-94-53(37-115-28-29-121(112,113)114)31-60(75(94)106)87-72(103)48(5)119-8)74(105)85-46(3)71(102)86-52-18-16-51(50(30-52)17-20-61-67(99)68(100)69(101)70(118-61)77(109)110)36-116-79(111)92(25-23-54(97)35-96)26-27-117-83-41-80(6)38-81(7,42-83)40-82(39-80,43-83)44-95-47(4)57(32-84-95)55-19-21-63(89-66(55)76(107)108)93-24-22-49-12-11-13-56(58(49)33-93)73(104)91-78-88-59-14-9-10-15-62(59)120-78;2-1-3/h9-16,18-19,21,30,32,45-46,48,53-54,60-61,65,67-70,96-97,99-101H,17,20,22-29,31,33-44H2,1-8H3,(H,85,105)(H,86,102)(H,87,103)(H,90,98)(H,107,108)(H,109,110)(H,88,91,104)(H,112,113,114);/t46-,48?,53-,54-,60-,61-,65-,67-,68+,69-,70-,80?,81?,82?,83?;/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-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide has a molecular weight of 1782.05 g/mol, XLogP of 4.50, 37 rotatable bonds, 13 hydrogen bond donors, and 29 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-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[(3S,5S)-3-(2-methylsulfanylpropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;carbon dioxide is sourced from PubChem (CID 165024336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).