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

C65H74N8O17S2 — CID 121397926

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

3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 121397926) has the molecular formula C65H74N8O17S2 and a molecular weight of 1303.48 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121397926
• Molecular Formula: C65H74N8O17S2
• Molecular Weight: 1303.48 g/mol
• Exact Mass: 1302.46
• IUPAC Name: 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-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)cc1CCCCNC(=O)[C@@H](N)CS(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C65H74N8O17S2/c1-36-45(42-19-20-47(69-50(42)57(79)80)39-16-15-37-11-9-12-43(44(37)25-39)55(77)71-60-70-48-13-5-6-14-49(48)91-60)26-68-73(36)35-64-30-62(2)29-63(3,31-64)33-65(32-62,34-64)88-23-22-72(4)61(83)87-27-40-17-18-41(89-59-53(76)51(74)52(75)54(90-59)58(81)82)24-38(40)10-7-8-21-67-56(78)46(66)28-92(84,85)86/h5-6,9,11-20,24-26,46,51-54,59,74-76H,7-8,10,21-23,27-35,66H2,1-4H3,(H,67,78)(H,79,80)(H,81,82)(H,70,71,77)(H,84,85,86)/t46-,51-,52-,53+,54-,59+,62?,63?,64?,65?/m0/s1
• InChIKey: ODEMIBOCYIDWHZ-RPADJKOCSA-N
• XLogP: 6.96
• TPSA: 374.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1303.48
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 121397926) is 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-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-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-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)cc1CCCCNC(=O)[C@@H](N)CS(=O)(=O)O)(C3)C2.

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

The InChIKey is ODEMIBOCYIDWHZ-RPADJKOCSA-N. The full InChI is InChI=1S/C65H74N8O17S2/c1-36-45(42-19-20-47(69-50(42)57(79)80)39-16-15-37-11-9-12-43(44(37)25-39)55(77)71-60-70-48-13-5-6-14-49(48)91-60)26-68-73(36)35-64-30-62(2)29-63(3,31-64)33-65(32-62,34-64)88-23-22-72(4)61(83)87-27-40-17-18-41(89-59-53(76)51(74)52(75)54(90-59)58(81)82)24-38(40)10-7-8-21-67-56(78)46(66)28-92(84,85)86/h5-6,9,11-20,24-26,46,51-54,59,74-76H,7-8,10,21-23,27-35,66H2,1-4H3,(H,67,78)(H,79,80)(H,81,82)(H,70,71,77)(H,84,85,86)/t46-,51-,52-,53+,54-,59+,62?,63?,64?,65?/m0/s1.

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

3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1303.48 g/mol, XLogP of 6.96, 24 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[2-[4-[[(2R)-2-amino-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]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121397926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).