3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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

C70H88N10O16S — CID 121376208

About 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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 121376208) has the molecular formula C70H88N10O16S and a molecular weight of 1357.59 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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: 121376208
• Molecular Formula: C70H88N10O16S
• Molecular Weight: 1357.59 g/mol
• Exact Mass: 1356.61
• IUPAC Name: 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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(NC(=O)C(C)NC(=O)C(N)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C70H88N10O16S/c1-38(2)54(71)62(86)73-39(3)60(84)74-43-15-13-42(41(27-43)14-18-51-56(81)57(82)58(83)59(96-51)64(89)90)30-94-66(91)78(23-25-92-7)24-26-95-70-34-67(5)31-68(6,35-70)33-69(32-67,36-70)37-80-40(4)47(28-72-80)45-17-20-53(76-55(45)63(87)88)79-22-21-44-48(29-79)46(16-19-50(44)93-8)61(85)77-65-75-49-11-9-10-12-52(49)97-65/h9-13,15-17,19-20,27-28,38-39,51,54,56-59,81-83H,14,18,21-26,29-37,71H2,1-8H3,(H,73,86)(H,74,84)(H,87,88)(H,89,90)(H,75,77,85)/t39?,51-,54?,56-,57+,58-,59-,67?,68?,69?,70?/m0/s1
• InChIKey: NCIOHAZYLXLTQR-WUQRSPIBSA-N
• XLogP: 7.10
• TPSA: 361.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.59
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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 121376208) is 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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(NC(=O)C(C)NC(=O)C(N)C(C)C)cc1CC[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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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 NCIOHAZYLXLTQR-WUQRSPIBSA-N. The full InChI is InChI=1S/C70H88N10O16S/c1-38(2)54(71)62(86)73-39(3)60(84)74-43-15-13-42(41(27-43)14-18-51-56(81)57(82)58(83)59(96-51)64(89)90)30-94-66(91)78(23-25-92-7)24-26-95-70-34-67(5)31-68(6,35-70)33-69(32-67,36-70)37-80-40(4)47(28-72-80)45-17-20-53(76-55(45)63(87)88)79-22-21-44-48(29-79)46(16-19-50(44)93-8)61(85)77-65-75-49-11-9-10-12-52(49)97-65/h9-13,15-17,19-20,27-28,38-39,51,54,56-59,81-83H,14,18,21-26,29-37,71H2,1-8H3,(H,73,86)(H,74,84)(H,87,88)(H,89,90)(H,75,77,85)/t39?,51-,54?,56-,57+,58-,59-,67?,68?,69?,70?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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 1357.59 g/mol, XLogP of 7.10, 26 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]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 121376208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).