2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C56H71N9O9S2 — CID 167519836

About 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 167519836) has the molecular formula C56H71N9O9S2 and a molecular weight of 1078.37 g/mol. Its IUPAC name is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• PubChem CID: 167519836
• Molecular Formula: C56H71N9O9S2
• Molecular Weight: 1078.37 g/mol
• Exact Mass: 1077.48
• IUPAC Name: 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCS(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)O)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C56H71N9O9S2/c1-34(38-19-21-40(22-20-38)50-35(2)57-33-75-50)59-52(68)46-28-41(66)31-64(46)54(70)51(56(4,5)6)61-48(67)18-11-8-12-27-76(73,74)62-53(69)49-42(44-29-58-65(36(44)3)30-37-14-9-7-10-15-37)23-24-47(60-49)63-26-25-39-16-13-17-43(55(71)72)45(39)32-63/h13,16-17,19-24,29,33-34,37,41,46,51,66H,7-12,14-15,18,25-28,30-32H2,1-6H3,(H,59,68)(H,61,67)(H,62,69)(H,71,72)/t34-,41+,46-,51+/m0/s1
• InChIKey: JHKIONQZHWKLOR-CVUGRJGHSA-N
• XLogP: 7.52
• TPSA: 246.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.37
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 167519836) is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

What is the SMILES notation for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The canonical SMILES for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCS(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)O)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)C(C)(C)C)cc1.

What is the InChIKey of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

The InChIKey is JHKIONQZHWKLOR-CVUGRJGHSA-N. The full InChI is InChI=1S/C56H71N9O9S2/c1-34(38-19-21-40(22-20-38)50-35(2)57-33-75-50)59-52(68)46-28-41(66)31-64(46)54(70)51(56(4,5)6)61-48(67)18-11-8-12-27-76(73,74)62-53(69)49-42(44-29-58-65(36(44)3)30-37-14-9-7-10-15-37)23-24-47(60-49)63-26-25-39-16-13-17-43(55(71)72)45(39)32-63/h13,16-17,19-24,29,33-34,37,41,46,51,66H,7-12,14-15,18,25-28,30-32H2,1-6H3,(H,59,68)(H,61,67)(H,62,69)(H,71,72)/t34-,41+,46-,51+/m0/s1.

What are the key properties of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 1078.37 g/mol, XLogP of 7.52, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 167519836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).