2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C73H91N11O8S3 — CID 170309728

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[12-[[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]-12-oxododecyl]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-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 170309728) has the molecular formula C73H91N11O8S3 and a molecular weight of 1346.80 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[12-[[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]-12-oxododecyl]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-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 170309728
• Molecular Formula: C73H91N11O8S3
• Molecular Weight: 1346.80 g/mol
• Exact Mass: 1345.62
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[12-[[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]-12-oxododecyl]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)CCCCCCCCCCCS(=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/C73H91N11O8S3/c1-45(51-24-26-53(27-25-51)65-46(2)74-44-93-65)76-68(88)60-36-54(85)41-83(60)70(90)66(72(4,5)6)79-63(86)23-14-12-10-8-7-9-11-13-17-32-95(91,92)81-69(89)64-55(57-40-75-84(47(57)3)43-73-37-48-33-49(38-73)35-50(34-48)39-73)28-29-62(78-64)82-31-30-52-19-18-20-56(58(52)42-82)67(87)80-71-77-59-21-15-16-22-61(59)94-71/h15-16,18-22,24-29,40,44-45,48-50,54,60,66,85H,7-14,17,23,30-39,41-43H2,1-6H3,(H,76,88)(H,79,86)(H,81,89)(H,77,80,87)/t45-,48?,49?,50?,54+,60-,66?,73?/m0/s1
• InChIKey: HYOPBAOXUVAEPG-WXWPQOOSSA-N
• XLogP: 12.66
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.80
LogP ≤ 5	12.66
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-[[12-[[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]-12-oxododecyl]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-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 170309728) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[12-[[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]-12-oxododecyl]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-[[12-[[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]-12-oxododecyl]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-[[12-[[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]-12-oxododecyl]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)CCCCCCCCCCCS(=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-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is HYOPBAOXUVAEPG-WXWPQOOSSA-N. The full InChI is InChI=1S/C73H91N11O8S3/c1-45(51-24-26-53(27-25-51)65-46(2)74-44-93-65)76-68(88)60-36-54(85)41-83(60)70(90)66(72(4,5)6)79-63(86)23-14-12-10-8-7-9-11-13-17-32-95(91,92)81-69(89)64-55(57-40-75-84(47(57)3)43-73-37-48-33-49(38-73)35-50(34-48)39-73)28-29-62(78-64)82-31-30-52-19-18-20-56(58(52)42-82)67(87)80-71-77-59-21-15-16-22-61(59)94-71/h15-16,18-22,24-29,40,44-45,48-50,54,60,66,85H,7-14,17,23,30-39,41-43H2,1-6H3,(H,76,88)(H,79,86)(H,81,89)(H,77,80,87)/t45-,48?,49?,50?,54+,60-,66?,73?/m0/s1.

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[12-[[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]-12-oxododecyl]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-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1346.80 g/mol, XLogP of 12.66, 26 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-[[12-[[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]-12-oxododecyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 170309728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).