6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid

C75H89N9O21S2 — CID 138649857

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid (PubChem CID 138649857) has the molecular formula C75H89N9O21S2 and a molecular weight of 1516.71 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid
• PubChem CID: 138649857
• Molecular Formula: C75H89N9O21S2
• Molecular Weight: 1516.71 g/mol
• Exact Mass: 1515.56
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]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)cc1CCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)O)(C3)C2
• InChI: InChI=1S/C75H89N9O21S2/c1-43-52(49-23-24-53(80-60(49)67(94)95)46-20-19-44-14-12-15-50(51(44)32-46)65(92)82-70-81-54-16-7-8-17-56(54)106-70)33-78-84(43)42-74-37-72(2)36-73(3,38-74)40-75(39-72,41-74)103-30-29-83(4)71(98)102-34-47-21-22-48(104-69-63(91)61(89)62(90)64(105-69)68(96)97)31-45(47)13-9-11-28-77-66(93)55(35-107(99,100)101)79-58(86)18-6-5-10-27-76-57(85)25-26-59(87)88/h7-8,12,14-17,19-24,31-33,55,61-64,69,89-91H,5-6,9-11,13,18,25-30,34-42H2,1-4H3,(H,76,85)(H,77,93)(H,79,86)(H,87,88)(H,94,95)(H,96,97)(H,81,82,92)(H,99,100,101)/t55-,61-,62-,63+,64-,69+,72?,73?,74?,75?/m0/s1
• InChIKey: IQNPRNREZQYHMO-PWRZJXTBSA-N
• XLogP: 7.66
• TPSA: 444.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1516.71
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid (CID 138649857) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]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)cc1CCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)O)(C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid?

The InChIKey is IQNPRNREZQYHMO-PWRZJXTBSA-N. The full InChI is InChI=1S/C75H89N9O21S2/c1-43-52(49-23-24-53(80-60(49)67(94)95)46-20-19-44-14-12-15-50(51(44)32-46)65(92)82-70-81-54-16-7-8-17-56(54)106-70)33-78-84(43)42-74-37-72(2)36-73(3,38-74)40-75(39-72,41-74)103-30-29-83(4)71(98)102-34-47-21-22-48(104-69-63(91)61(89)62(90)64(105-69)68(96)97)31-45(47)13-9-11-28-77-66(93)55(35-107(99,100)101)79-58(86)18-6-5-10-27-76-57(85)25-26-59(87)88/h7-8,12,14-17,19-24,31-33,55,61-64,69,89-91H,5-6,9-11,13,18,25-30,34-42H2,1-4H3,(H,76,85)(H,77,93)(H,79,86)(H,87,88)(H,94,95)(H,96,97)(H,81,82,92)(H,99,100,101)/t55-,61-,62-,63+,64-,69+,72?,73?,74?,75?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3-[2-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid has a molecular weight of 1516.71 g/mol, XLogP of 7.66, 34 rotatable bonds, 11 hydrogen bond donors, and 22 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-[[2-[4-[[(2R)-2-[6-(3-carboxypropanoylamino)hexanoylamino]-3-sulfopropanoyl]amino]butyl]-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]pyridine-2-carboxylic acid is sourced from PubChem (CID 138649857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).