6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C75H92N10O22S2 — CID 138645610

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138645610) has the molecular formula C75H92N10O22S2 and a molecular weight of 1549.74 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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 138645610
• Molecular Formula: C75H92N10O22S2
• Molecular Weight: 1549.74 g/mol
• Exact Mass: 1548.58
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(OCCN(C)C(=O)OCc3ccc(CCCCNC(=O)CN4C(=O)[C@@H](NC(=O)CCC(=O)O)C[C@H]4COCCS(=O)(=O)O)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3CCC(C)(C1)CC3(C)C2
• InChI: InChI=1S/C75H92N10O22S2/c1-42-49(47-17-18-57(80-61(47)68(95)96)83-25-22-44-11-9-12-48(50(44)34-83)66(93)81-71-79-52-13-5-6-14-56(52)108-71)33-77-85(42)41-75-32-55(51-21-23-73(2,39-75)38-74(51,3)40-75)104-27-26-82(4)72(99)105-36-45-16-15-43(30-54(45)106-70-64(92)62(90)63(91)65(107-70)69(97)98)10-7-8-24-76-59(87)35-84-46(37-103-28-29-109(100,101)102)31-53(67(84)94)78-58(86)19-20-60(88)89/h5-6,9,11-18,30,33,46,51,53,55,62-65,70,90-92H,7-8,10,19-29,31-32,34-41H2,1-4H3,(H,76,87)(H,78,86)(H,88,89)(H,95,96)(H,97,98)(H,79,81,93)(H,100,101,102)/t46-,51?,53-,55?,62-,63-,64+,65-,70+,73?,74?,75?/m0/s1
• InChIKey: FQTMWPWSKCNLFR-CAQXNNAJSA-N
• XLogP: 5.59
• TPSA: 447.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1549.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138645610) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(OCCN(C)C(=O)OCc3ccc(CCCCNC(=O)CN4C(=O)[C@@H](NC(=O)CCC(=O)O)C[C@H]4COCCS(=O)(=O)O)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3CCC(C)(C1)CC3(C)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is FQTMWPWSKCNLFR-CAQXNNAJSA-N. The full InChI is InChI=1S/C75H92N10O22S2/c1-42-49(47-17-18-57(80-61(47)68(95)96)83-25-22-44-11-9-12-48(50(44)34-83)66(93)81-71-79-52-13-5-6-14-56(52)108-71)33-77-85(42)41-75-32-55(51-21-23-73(2,39-75)38-74(51,3)40-75)104-27-26-82(4)72(99)105-36-45-16-15-43(30-54(45)106-70-64(92)62(90)63(91)65(107-70)69(97)98)10-7-8-24-76-59(87)35-84-46(37-103-28-29-109(100,101)102)31-53(67(84)94)78-58(86)19-20-60(88)89/h5-6,9,11-18,30,33,46,51,53,55,62-65,70,90-92H,7-8,10,19-29,31-32,34-41H2,1-4H3,(H,76,87)(H,78,86)(H,88,89)(H,95,96)(H,97,98)(H,79,81,93)(H,100,101,102)/t46-,51?,53-,55?,62-,63-,64+,65-,70+,73?,74?,75?/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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1549.74 g/mol, XLogP of 5.59, 32 rotatable bonds, 10 hydrogen bond donors, and 24 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-[4-[[2-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138645610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).