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

C67H83N9O21S2 — CID 121376177

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

3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 121376177) has the molecular formula C67H83N9O21S2 and a molecular weight of 1414.58 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376177
• Molecular Formula: C67H83N9O21S2
• Molecular Weight: 1414.58 g/mol
• Exact Mass: 1413.51
• IUPAC Name: 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(OCCOCCNC(=O)C(N)CS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C67H83N9O21S2/c1-38-44(42-13-15-51(72-52(42)59(82)83)75-18-16-41-45(28-75)43(12-14-48(41)91-5)57(80)73-62-71-47-8-6-7-9-50(47)98-62)27-70-76(38)37-66-32-64(2)31-65(3,33-66)35-67(34-64,36-66)95-23-20-74(19-22-90-4)63(86)94-29-39-10-11-40(93-25-24-92-21-17-69-58(81)46(68)30-99(87,88)89)26-49(39)96-61-55(79)53(77)54(78)56(97-61)60(84)85/h6-15,26-27,46,53-56,61,77-79H,16-25,28-37,68H2,1-5H3,(H,69,81)(H,82,83)(H,84,85)(H,71,73,80)(H,87,88,89)/t46?,53-,54-,55+,56-,61+,64?,65?,66?,67?/m0/s1
• InChIKey: UQPIGPPTQYYMBS-MMSLRQNPSA-N
• XLogP: 4.80
• TPSA: 414.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 121376177) is 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(OCCOCCNC(=O)C(N)CS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is UQPIGPPTQYYMBS-MMSLRQNPSA-N. The full InChI is InChI=1S/C67H83N9O21S2/c1-38-44(42-13-15-51(72-52(42)59(82)83)75-18-16-41-45(28-75)43(12-14-48(41)91-5)57(80)73-62-71-47-8-6-7-9-50(47)98-62)27-70-76(38)37-66-32-64(2)31-65(3,33-66)35-67(34-64,36-66)95-23-20-74(19-22-90-4)63(86)94-29-39-10-11-40(93-25-24-92-21-17-69-58(81)46(68)30-99(87,88)89)26-49(39)96-61-55(79)53(77)54(78)56(97-61)60(84)85/h6-15,26-27,46,53-56,61,77-79H,16-25,28-37,68H2,1-5H3,(H,69,81)(H,82,83)(H,84,85)(H,71,73,80)(H,87,88,89)/t46?,53-,54-,55+,56-,61+,64?,65?,66?,67?/m0/s1.

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

3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1414.58 g/mol, XLogP of 4.80, 30 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[2-[2-[(2-amino-3-sulfopropanoyl)amino]ethoxy]ethoxy]-2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).