3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C66H82N8O17S — CID 122701127

About 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 122701127) has the molecular formula C66H82N8O17S and a molecular weight of 1291.49 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 122701127
• Molecular Formula: C66H82N8O17S
• Molecular Weight: 1291.49 g/mol
• Exact Mass: 1290.55
• IUPAC Name: 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CC[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OCc1ccc(CCCCN)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2
• InChI: InChI=1S/C66H82N8O17S/c1-37-43(41-16-17-50(70-51(41)58(83)84)73-21-18-39-10-8-11-42(44(39)27-73)57(82)71-61-69-45-12-4-5-13-49(45)92-61)26-68-74(37)36-65-31-63(2)30-64(3,32-65)34-66(33-63,35-65)89-24-23-72(22-19-46(76)52(78)47(77)28-75)62(87)88-29-40-15-14-38(9-6-7-20-67)25-48(40)90-60-55(81)53(79)54(80)56(91-60)59(85)86/h4-5,8,10-17,25-26,46-47,52-56,60,75-81H,6-7,9,18-24,27-36,67H2,1-3H3,(H,83,84)(H,85,86)(H,69,71,82)/t46-,47-,52+,53+,54+,55-,56+,60-,63?,64?,65?,66?/m1/s1
• InChIKey: QJMMNQGNYDLIGE-XESPBTOASA-N
• XLogP: 5.17
• TPSA: 375.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 122701127) is 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(CC[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)OCc1ccc(CCCCN)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-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is QJMMNQGNYDLIGE-XESPBTOASA-N. The full InChI is InChI=1S/C66H82N8O17S/c1-37-43(41-16-17-50(70-51(41)58(83)84)73-21-18-39-10-8-11-42(44(39)27-73)57(82)71-61-69-45-12-4-5-13-49(45)92-61)26-68-74(37)36-65-31-63(2)30-64(3,32-65)34-66(33-63,35-65)89-24-23-72(22-19-46(76)52(78)47(77)28-75)62(87)88-29-40-15-14-38(9-6-7-20-67)25-48(40)90-60-55(81)53(79)54(80)56(91-60)59(85)86/h4-5,8,10-17,25-26,46-47,52-56,60,75-81H,6-7,9,18-24,27-36,67H2,1-3H3,(H,83,84)(H,85,86)(H,69,71,82)/t46-,47-,52+,53+,54+,55-,56+,60-,63?,64?,65?,66?/m1/s1.

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

3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1291.49 g/mol, XLogP of 5.17, 26 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-(4-aminobutyl)-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-[(3R,4S,5R)-3,4,5,6-tetrahydroxyhexyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122701127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).