6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C79H100N12O23S2 — CID 166777999

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 166777999) has the molecular formula C79H100N12O23S2 and a molecular weight of 1649.86 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 166777999
• Molecular Formula: C79H100N12O23S2
• Molecular Weight: 1649.86 g/mol
• Exact Mass: 1648.65
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(OCCN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN5C(O)[C@@H](NC(=O)CCC(=O)O)C[C@H]5COCCS(=O)(=O)O)C(C)C)cc4CC[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(CC1(C)C3)C2
• InChI: InChI=1S/C79H100N12O23S2/c1-42(2)62(86-60(93)33-90-49(35-111-27-28-116(108,109)110)30-55(71(90)102)83-59(92)21-22-61(94)95)70(101)81-43(3)68(99)82-48-17-15-47(46(29-48)16-19-56-64(96)65(97)66(98)67(114-56)73(105)106)34-112-75(107)88(7)25-26-113-79-38-76(5)36-77(6,39-79)78(37-76,40-79)41-91-44(4)52(31-80-91)50-18-20-58(85-63(50)72(103)104)89-24-23-45-11-10-12-51(53(45)32-89)69(100)87-74-84-54-13-8-9-14-57(54)115-74/h8-15,17-18,20,29,31,42-43,49,55-56,62,64-67,71,96-98,102H,16,19,21-28,30,32-41H2,1-7H3,(H,81,101)(H,82,99)(H,83,92)(H,86,93)(H,94,95)(H,103,104)(H,105,106)(H,84,87,100)(H,108,109,110)/t43-,49-,55-,56-,62-,64-,65+,66-,67-,71?,76?,77?,78?,79?/m0/s1
• InChIKey: MZNOBENJWSQRFU-HVUAUPKQSA-N
• XLogP: 4.49
• TPSA: 500.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.86
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 166777999) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(OCCN(C)C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN5C(O)[C@@H](NC(=O)CCC(=O)O)C[C@H]5COCCS(=O)(=O)O)C(C)C)cc4CC[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)(CC1(C)C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is MZNOBENJWSQRFU-HVUAUPKQSA-N. The full InChI is InChI=1S/C79H100N12O23S2/c1-42(2)62(86-60(93)33-90-49(35-111-27-28-116(108,109)110)30-55(71(90)102)83-59(92)21-22-61(94)95)70(101)81-43(3)68(99)82-48-17-15-47(46(29-48)16-19-56-64(96)65(97)66(98)67(114-56)73(105)106)34-112-75(107)88(7)25-26-113-79-38-76(5)36-77(6,39-79)78(37-76,40-79)41-91-44(4)52(31-80-91)50-18-20-58(85-63(50)72(103)104)89-24-23-45-11-10-12-51(53(45)32-89)69(100)87-74-84-54-13-8-9-14-57(54)115-74/h8-15,17-18,20,29,31,42-43,49,55-56,62,64-67,71,96-98,102H,16,19,21-28,30,32-41H2,1-7H3,(H,81,101)(H,82,99)(H,83,92)(H,86,93)(H,94,95)(H,103,104)(H,105,106)(H,84,87,100)(H,108,109,110)/t43-,49-,55-,56-,62-,64-,65+,66-,67-,71?,76?,77?,78?,79?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1649.86 g/mol, XLogP of 4.49, 34 rotatable bonds, 13 hydrogen bond donors, and 26 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-[[1-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-hydroxy-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166777999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).