3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid

C61H68N8O15S — CID 121376245

About 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid (PubChem CID 121376245) has the molecular formula C61H68N8O15S and a molecular weight of 1185.32 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376245
• Molecular Formula: C61H68N8O15S
• Molecular Weight: 1185.32 g/mol
• Exact Mass: 1184.45
• IUPAC Name: 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3cnc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(OCCOCCN)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2
• InChI: InChI=1S/C61H68N8O15S/c1-34-41(38-14-15-42(65-47(38)53(74)75)36-22-40-39(8-7-10-43(40)63-24-36)52(73)67-56-66-44-9-5-6-11-46(44)85-56)25-64-69(34)33-60-28-58(2)27-59(3,29-60)31-61(30-58,32-60)82-19-17-68(4)57(78)81-26-35-12-13-37(80-21-20-79-18-16-62)23-45(35)83-55-50(72)48(70)49(71)51(84-55)54(76)77/h5-15,22-25,48-51,55,70-72H,16-21,26-33,62H2,1-4H3,(H,74,75)(H,76,77)(H,66,67,73)/t48-,49-,50+,51-,55+,58?,59?,60?,61?/m0/s1
• InChIKey: GIHPLWZJFCNAGY-QENSXSBFSA-N
• XLogP: 7.06
• TPSA: 322.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.32
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid (CID 121376245) is 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3cnc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(OCCOCCN)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid?

The InChIKey is GIHPLWZJFCNAGY-QENSXSBFSA-N. The full InChI is InChI=1S/C61H68N8O15S/c1-34-41(38-14-15-42(65-47(38)53(74)75)36-22-40-39(8-7-10-43(40)63-24-36)52(73)67-56-66-44-9-5-6-11-46(44)85-56)25-64-69(34)33-60-28-58(2)27-59(3,29-60)31-61(30-58,32-60)82-19-17-68(4)57(78)81-26-35-12-13-37(80-21-20-79-18-16-62)23-45(35)83-55-50(72)48(70)49(71)51(84-55)54(76)77/h5-15,22-25,48-51,55,70-72H,16-21,26-33,62H2,1-4H3,(H,74,75)(H,76,77)(H,66,67,73)/t48-,49-,50+,51-,55+,58?,59?,60?,61?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid has a molecular weight of 1185.32 g/mol, XLogP of 7.06, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[2-(2-aminoethoxy)ethoxy]-2-[(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-[5-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).