6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C76H85N9O24S3 — CID 171472382

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 171472382) has the molecular formula C76H85N9O24S3 and a molecular weight of 1604.76 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]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)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 171472382
• Molecular Formula: C76H85N9O24S3
• Molecular Weight: 1604.76 g/mol
• Exact Mass: 1603.49
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(CS(=O)(=O)O)C(=O)OCc1ccc(CCCCNC(=O)CN4C(=O)[C@@H](N5C(=O)C=CC5=O)C[C@H]4COCCS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O)(C3)C2
• InChI: InChI=1S/C76H85N9O24S3/c1-42-51(48-18-19-52(80-61(48)68(94)95)45-17-16-44-10-8-11-49(50(44)28-45)66(92)82-72-81-53-12-4-5-13-57(53)110-72)30-79-84(42)41-75-36-73(2)35-74(3,37-75)39-76(38-73,40-75)107-24-23-77-54(34-112(102,103)104)70(98)106-32-46-15-14-43(27-56(46)108-71-64(91)62(89)63(90)65(109-71)69(96)97)9-6-7-22-78-58(86)31-83-47(33-105-25-26-111(99,100)101)29-55(67(83)93)85-59(87)20-21-60(85)88/h4-5,8,10-21,27-28,30,47,54-55,62-65,71,77,89-91H,6-7,9,22-26,29,31-41H2,1-3H3,(H,78,86)(H,94,95)(H,96,97)(H,81,82,92)(H,99,100,101)(H,102,103,104)/t47-,54?,55-,62-,63?,64+,65-,71+,73?,74?,75?,76?/m0/s1
• InChIKey: AARRTHQMCHUYPJ-QMTXQNPKSA-N
• XLogP: 4.87
• TPSA: 478.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]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)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 171472382) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]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)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]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)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(CS(=O)(=O)O)C(=O)OCc1ccc(CCCCNC(=O)CN4C(=O)[C@@H](N5C(=O)C=CC5=O)C[C@H]4COCCS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O)(C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is AARRTHQMCHUYPJ-QMTXQNPKSA-N. The full InChI is InChI=1S/C76H85N9O24S3/c1-42-51(48-18-19-52(80-61(48)68(94)95)45-17-16-44-10-8-11-49(50(44)28-45)66(92)82-72-81-53-12-4-5-13-57(53)110-72)30-79-84(42)41-75-36-73(2)35-74(3,37-75)39-76(38-73,40-75)107-24-23-77-54(34-112(102,103)104)70(98)106-32-46-15-14-43(27-56(46)108-71-64(91)62(89)63(90)65(109-71)69(96)97)9-6-7-22-78-58(86)31-83-47(33-105-25-26-111(99,100)101)29-55(67(83)93)85-59(87)20-21-60(85)88/h4-5,8,10-21,27-28,30,47,54-55,62-65,71,77,89-91H,6-7,9,22-26,29,31-41H2,1-3H3,(H,78,86)(H,94,95)(H,96,97)(H,81,82,92)(H,99,100,101)(H,102,103,104)/t47-,54?,55-,62-,63?,64+,65-,71+,73?,74?,75?,76?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1604.76 g/mol, XLogP of 4.87, 33 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methoxy]-1-oxo-3-sulfopropan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171472382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).