3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C70H83N11O12S — CID 121376160

About 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 121376160) has the molecular formula C70H83N11O12S and a molecular weight of 1302.57 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121376160
• Molecular Formula: C70H83N11O12S
• Molecular Weight: 1302.57 g/mol
• Exact Mass: 1301.59
• IUPAC Name: 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: COc1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OCc4ccc(N(C(=O)[C@@H](NC(=O)CCCCCN7C(=O)C=CC7=O)C(C)C)[C@@H](C)C(N)=O)cc4)(C6)C5)c3C)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C70H83N11O12S/c1-42(2)59(75-56(82)16-10-9-13-26-79-57(83)23-24-58(79)84)63(87)81(44(4)61(71)85)47-19-17-45(18-20-47)34-92-66(90)77(7)28-29-93-70-38-67(5)35-68(6,39-70)37-69(36-67,40-70)41-80-43(3)51(32-72-80)49-21-22-55(74-60(49)64(88)89)78-27-25-46-30-48(91-8)31-50(52(46)33-78)62(86)76-65-73-53-14-11-12-15-54(53)94-65/h11-12,14-15,17-24,30-32,42,44,59H,9-10,13,16,25-29,33-41H2,1-8H3,(H2,71,85)(H,75,82)(H,88,89)(H,73,76,86)/t44-,59-,67?,68?,69?,70?/m0/s1
• InChIKey: SRHOZIKMBTZDCX-XXYWXICDSA-N
• XLogP: 9.62
• TPSA: 291.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.57
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 121376160) is 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is COc1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OCc4ccc(N(C(=O)[C@@H](NC(=O)CCCCCN7C(=O)C=CC7=O)C(C)C)[C@@H](C)C(N)=O)cc4)(C6)C5)c3C)c(C(=O)O)n1)CC2.

What is the InChIKey of 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is SRHOZIKMBTZDCX-XXYWXICDSA-N. The full InChI is InChI=1S/C70H83N11O12S/c1-42(2)59(75-56(82)16-10-9-13-26-79-57(83)23-24-58(79)84)63(87)81(44(4)61(71)85)47-19-17-45(18-20-47)34-92-66(90)77(7)28-29-93-70-38-67(5)35-68(6,39-70)37-69(36-67,40-70)41-80-43(3)51(32-72-80)49-21-22-55(74-60(49)64(88)89)78-27-25-46-30-48(91-8)31-50(52(46)33-78)62(86)76-65-73-53-14-11-12-15-54(53)94-65/h11-12,14-15,17-24,30-32,42,44,59H,9-10,13,16,25-29,33-41H2,1-8H3,(H2,71,85)(H,75,82)(H,88,89)(H,73,76,86)/t44-,59-,67?,68?,69?,70?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1302.57 g/mol, XLogP of 9.62, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).