3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

C62H69N7O15S — CID 121376292

About 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 121376292) has the molecular formula C62H69N7O15S and a molecular weight of 1184.33 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376292
• Molecular Formula: C62H69N7O15S
• Molecular Weight: 1184.33 g/mol
• Exact Mass: 1183.46
• IUPAC Name: 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc1OCCOCCN)(C3)C2
• InChI: InChI=1S/C62H69N7O15S/c1-35-43(40-16-17-44(65-48(40)54(74)75)37-13-12-36-8-7-9-41(42(36)24-37)53(73)67-57-66-45-10-5-6-11-47(45)85-57)26-64-69(35)34-61-29-59(2)28-60(3,30-61)32-62(31-59,33-61)82-21-19-68(4)58(78)81-27-38-14-15-39(25-46(38)80-23-22-79-20-18-63)83-56-51(72)49(70)50(71)52(84-56)55(76)77/h5-17,24-26,49-52,56,70-72H,18-23,27-34,63H2,1-4H3,(H,74,75)(H,76,77)(H,66,67,73)/t49-,50-,51+,52-,56+,59?,60?,61?,62?/m0/s1
• InChIKey: JBFYNPSCEMDZFT-RPLPJKLSSA-N
• XLogP: 7.66
• TPSA: 309.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1184.33
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 121376292) is 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc1OCCOCCN)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The InChIKey is JBFYNPSCEMDZFT-RPLPJKLSSA-N. The full InChI is InChI=1S/C62H69N7O15S/c1-35-43(40-16-17-44(65-48(40)54(74)75)37-13-12-36-8-7-9-41(42(36)24-37)53(73)67-57-66-45-10-5-6-11-47(45)85-57)26-64-69(35)34-61-29-59(2)28-60(3,30-61)32-62(31-59,33-61)82-21-19-68(4)58(78)81-27-38-14-15-39(25-46(38)80-23-22-79-20-18-63)83-56-51(72)49(70)50(71)52(84-56)55(76)77/h5-17,24-26,49-52,56,70-72H,18-23,27-34,63H2,1-4H3,(H,74,75)(H,76,77)(H,66,67,73)/t49-,50-,51+,52-,56+,59?,60?,61?,62?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1184.33 g/mol, XLogP of 7.66, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[2-[2-(2-aminoethoxy)ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).