6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C71H80N10O22S2 — CID 138650344

About 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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 138650344) has the molecular formula C71H80N10O22S2 and a molecular weight of 1489.60 g/mol. Its IUPAC name is 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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: 138650344
• Molecular Formula: C71H80N10O22S2
• Molecular Weight: 1489.60 g/mol
• Exact Mass: 1488.49
• IUPAC Name: 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC(OCCN(C)C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCN3C(=O)C=CC3=O)C3CCC(C)(C1)CC3(C)C2
• InChI: InChI=1S/C71H80N10O22S2/c1-38-44(42-14-15-46(75-57(42)64(90)91)48-28-39-8-7-9-43(56(39)76-48)62(88)78-67-77-47-10-5-6-11-52(47)104-67)31-73-81(38)37-71-30-51(45-18-20-69(2,35-71)34-70(45,3)36-71)99-25-23-79(4)68(94)101-32-40-12-13-41(102-66-60(87)58(85)59(86)61(103-66)65(92)93)29-50(40)100-27-26-98-24-21-72-63(89)49(33-105(95,96)97)74-53(82)19-22-80-54(83)16-17-55(80)84/h5-17,28-29,31,45,49,51,58-61,66,76,85-87H,18-27,30,32-37H2,1-4H3,(H,72,89)(H,74,82)(H,90,91)(H,92,93)(H,77,78,88)(H,95,96,97)/t45?,49-,51?,58-,59-,60+,61-,66+,69?,70?,71?/m0/s1
• InChIKey: IJIQQPKSMLOKKP-HKCOSARESA-N
• XLogP: 5.08
• TPSA: 449.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.60
LogP ≤ 5	5.08
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138650344) is 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC(OCCN(C)C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCN3C(=O)C=CC3=O)C3CCC(C)(C1)CC3(C)C2.

What is the InChIKey of 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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 IJIQQPKSMLOKKP-HKCOSARESA-N. The full InChI is InChI=1S/C71H80N10O22S2/c1-38-44(42-14-15-46(75-57(42)64(90)91)48-28-39-8-7-9-43(56(39)76-48)62(88)78-67-77-47-10-5-6-11-52(47)104-67)31-73-81(38)37-71-30-51(45-18-20-69(2,35-71)34-70(45,3)36-71)99-25-23-79(4)68(94)101-32-40-12-13-41(102-66-60(87)58(85)59(86)61(103-66)65(92)93)29-50(40)100-27-26-98-24-21-72-63(89)49(33-105(95,96)97)74-53(82)19-22-80-54(83)16-17-55(80)84/h5-17,28-29,31,45,49,51,58-61,66,76,85-87H,18-27,30,32-37H2,1-4H3,(H,72,89)(H,74,82)(H,90,91)(H,92,93)(H,77,78,88)(H,95,96,97)/t45?,49-,51?,58-,59-,60+,61-,66+,69?,70?,71?/m0/s1.

What are the key properties of 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]methoxycarbonyl-methylamino]ethoxy]-7,9-dimethyl-1-tricyclo[5.3.1.04,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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 1489.60 g/mol, XLogP of 5.08, 30 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenyl]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 138650344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).