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

C66H77N11O8S3 — CID 165369343

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[5-[[(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]-5-oxopentyl]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-[[5-[[(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]-5-oxopentyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 165369343) has the molecular formula C66H77N11O8S3 and a molecular weight of 1248.61 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[5-[[(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]-5-oxopentyl]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-[[5-[[(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]-5-oxopentyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 165369343
• Molecular Formula: C66H77N11O8S3
• Molecular Weight: 1248.61 g/mol
• Exact Mass: 1247.51
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[5-[[(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]-5-oxopentyl]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@@H](NC(=O)CCCCS(=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/C66H77N11O8S3/c1-38(44-17-19-46(20-18-44)58-39(2)67-37-86-58)69-61(81)53-29-47(78)34-76(53)63(83)59(65(4,5)6)72-56(79)16-9-10-25-88(84,85)74-62(82)57-48(50-33-68-77(40(50)3)36-66-30-41-26-42(31-66)28-43(27-41)32-66)21-22-55(71-57)75-24-23-45-12-11-13-49(51(45)35-75)60(80)73-64-70-52-14-7-8-15-54(52)87-64/h7-8,11-15,17-22,33,37-38,41-43,47,53,59,78H,9-10,16,23-32,34-36H2,1-6H3,(H,69,81)(H,72,79)(H,74,82)(H,70,73,80)/t38-,41?,42?,43?,47+,53-,59+,66?/m0/s1
• InChIKey: UGWIBHJAYHEUHN-ZJAWSOGZSA-N
• XLogP: 9.93
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.61
LogP ≤ 5	9.93
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-[[5-[[(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]-5-oxopentyl]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-[[5-[[(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]-5-oxopentyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 165369343) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[5-[[(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]-5-oxopentyl]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-[[5-[[(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]-5-oxopentyl]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-[[5-[[(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]-5-oxopentyl]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@@H](NC(=O)CCCCS(=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-[[5-[[(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]-5-oxopentyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is UGWIBHJAYHEUHN-ZJAWSOGZSA-N. The full InChI is InChI=1S/C66H77N11O8S3/c1-38(44-17-19-46(20-18-44)58-39(2)67-37-86-58)69-61(81)53-29-47(78)34-76(53)63(83)59(65(4,5)6)72-56(79)16-9-10-25-88(84,85)74-62(82)57-48(50-33-68-77(40(50)3)36-66-30-41-26-42(31-66)28-43(27-41)32-66)21-22-55(71-57)75-24-23-45-12-11-13-49(51(45)35-75)60(80)73-64-70-52-14-7-8-15-54(52)87-64/h7-8,11-15,17-22,33,37-38,41-43,47,53,59,78H,9-10,16,23-32,34-36H2,1-6H3,(H,69,81)(H,72,79)(H,74,82)(H,70,73,80)/t38-,41?,42?,43?,47+,53-,59+,66?/m0/s1.

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[5-[[(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]-5-oxopentyl]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-[[5-[[(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]-5-oxopentyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1248.61 g/mol, XLogP of 9.93, 19 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-[[5-[[(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]-5-oxopentyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 165369343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).