2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C70H85N11O8S3 — CID 170309889

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170309889) has the molecular formula C70H85N11O8S3 and a molecular weight of 1304.72 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 170309889
• Molecular Formula: C70H85N11O8S3
• Molecular Weight: 1304.72 g/mol
• Exact Mass: 1303.57
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCS(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)C(C)(C)C)cc1
• InChI: InChI=1S/C70H85N11O8S3/c1-42(48-21-23-50(24-22-48)62-43(2)71-41-90-62)73-65(85)57-33-51(82)38-80(57)67(87)63(69(4,5)6)76-60(83)20-11-9-7-8-10-14-29-92(88,89)78-66(86)61-52(54-37-72-81(44(54)3)40-70-34-45-30-46(35-70)32-47(31-45)36-70)25-26-59(75-61)79-28-27-49-16-15-17-53(55(49)39-79)64(84)77-68-74-56-18-12-13-19-58(56)91-68/h12-13,15-19,21-26,37,41-42,45-47,51,57,63,82H,7-11,14,20,27-36,38-40H2,1-6H3,(H,73,85)(H,76,83)(H,78,86)(H,74,77,84)/t42-,45?,46?,47?,51+,57-,63?,70?/m0/s1
• InChIKey: ZGNLFSXMSTYHIA-GKBFGEGPSA-N
• XLogP: 11.49
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.72
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170309889) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCS(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)C(C)(C)C)cc1.

What is the InChIKey of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is ZGNLFSXMSTYHIA-GKBFGEGPSA-N. The full InChI is InChI=1S/C70H85N11O8S3/c1-42(48-21-23-50(24-22-48)62-43(2)71-41-90-62)73-65(85)57-33-51(82)38-80(57)67(87)63(69(4,5)6)76-60(83)20-11-9-7-8-10-14-29-92(88,89)78-66(86)61-52(54-37-72-81(44(54)3)40-70-34-45-30-46(35-70)32-47(31-45)36-70)25-26-59(75-61)79-28-27-49-16-15-17-53(55(49)39-79)64(84)77-68-74-56-18-12-13-19-58(56)91-68/h12-13,15-19,21-26,37,41-42,45-47,51,57,63,82H,7-11,14,20,27-36,38-40H2,1-6H3,(H,73,85)(H,76,83)(H,78,86)(H,74,77,84)/t42-,45?,46?,47?,51+,57-,63?,70?/m0/s1.

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1304.72 g/mol, XLogP of 11.49, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[9-[[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]-9-oxononyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170309889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).