6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C78H90N8O23S2 — CID 149186013

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 149186013) has the molecular formula C78H90N8O23S2 and a molecular weight of 1571.74 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 149186013
• Molecular Formula: C78H90N8O23S2
• Molecular Weight: 1571.74 g/mol
• Exact Mass: 1570.56
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(-c6ccc7cccc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C78H90N8O23S2/c1-46-54(51-22-23-55(81-64(51)70(95)96)48-19-18-47-12-10-13-52(53(47)34-48)69(94)83-73-82-56-14-7-8-16-60(56)110-73)36-79-86(46)45-77-40-75(2)39-76(3,41-77)43-78(42-75,44-77)107-31-28-84(27-30-103-4)74(99)106-37-49-20-21-50(108-72-67(93)65(91)66(92)68(109-72)71(97)98)35-59(49)105-33-32-104-29-11-15-58(87)57(38-111(100,101)102)80-61(88)17-6-5-9-26-85-62(89)24-25-63(85)90/h7-8,10,12-14,16,18-25,34-36,57,65-68,72,91-93H,5-6,9,11,15,17,26-33,37-45H2,1-4H3,(H,80,88)(H,95,96)(H,97,98)(H,82,83,94)(H,100,101,102)/t57-,65-,66-,67+,68-,72+,75?,76?,77?,78?/m0/s1
• InChIKey: XBWNSKBMIQGBPD-WLLNLDJNSA-N
• XLogP: 7.93
• TPSA: 430.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.74
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 149186013) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(-c6ccc7cccc(C(=O)Nc8nc9ccccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.

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

The InChIKey is XBWNSKBMIQGBPD-WLLNLDJNSA-N. The full InChI is InChI=1S/C78H90N8O23S2/c1-46-54(51-22-23-55(81-64(51)70(95)96)48-19-18-47-12-10-13-52(53(47)34-48)69(94)83-73-82-56-14-7-8-16-60(56)110-73)36-79-86(46)45-77-40-75(2)39-76(3,41-77)43-78(42-75,44-77)107-31-28-84(27-30-103-4)74(99)106-37-49-20-21-50(108-72-67(93)65(91)66(92)68(109-72)71(97)98)35-59(49)105-33-32-104-29-11-15-58(87)57(38-111(100,101)102)80-61(88)17-6-5-9-26-85-62(89)24-25-63(85)90/h7-8,10,12-14,16,18-25,34-36,57,65-68,72,91-93H,5-6,9,11,15,17,26-33,37-45H2,1-4H3,(H,80,88)(H,95,96)(H,97,98)(H,82,83,94)(H,100,101,102)/t57-,65-,66-,67+,68-,72+,75?,76?,77?,78?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1571.74 g/mol, XLogP of 7.93, 37 rotatable bonds, 8 hydrogen bond donors, and 25 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-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[(5R)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-sulfohexoxy]ethoxy]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 149186013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).