[(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate

C64H78N11O12PS3 — CID 176788378

About [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate

[(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate (PubChem CID 176788378) has the molecular formula C64H78N11O12PS3 and a molecular weight of 1320.57 g/mol. Its IUPAC name is [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate
• PubChem CID: 176788378
• Molecular Formula: C64H78N11O12PS3
• Molecular Weight: 1320.57 g/mol
• Exact Mass: 1319.47
• IUPAC Name: [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate
• 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)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)C(C)(C)CCOP(=O)(O)O)cc1
• InChI: InChI=1S/C64H78N11O12PS3/c1-39(43-22-24-45(25-23-43)57-40(2)65-38-89-57)67-60(79)52-33-46(76)36-74(52)62(81)58(64(4,5)29-31-87-88(82,83)84)70-55(77)21-10-7-13-32-91(85,86)72-61(80)56-47(49-34-66-75(41(49)3)35-42-15-8-6-9-16-42)26-27-54(69-56)73-30-28-44-17-14-18-48(50(44)37-73)59(78)71-63-68-51-19-11-12-20-53(51)90-63/h11-12,14,17-20,22-27,34,38-39,42,46,52,58,76H,6-10,13,15-16,21,28-33,35-37H2,1-5H3,(H,67,79)(H,70,77)(H,72,80)(H,68,71,78)(H2,82,83,84)/t39-,46+,52-,58-/m0/s1
• InChIKey: XQMJJPZERRHXCQ-JUZFLAQFSA-N
• XLogP: 9.16
• TPSA: 317.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1320.57
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate?

The IUPAC name of [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate (CID 176788378) is [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate.

What is the SMILES notation for [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate?

The canonical SMILES for [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate 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)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)C(C)(C)CCOP(=O)(O)O)cc1.

What is the InChIKey of [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate?

The InChIKey is XQMJJPZERRHXCQ-JUZFLAQFSA-N. The full InChI is InChI=1S/C64H78N11O12PS3/c1-39(43-22-24-45(25-23-43)57-40(2)65-38-89-57)67-60(79)52-33-46(76)36-74(52)62(81)58(64(4,5)29-31-87-88(82,83)84)70-55(77)21-10-7-13-32-91(85,86)72-61(80)56-47(49-34-66-75(41(49)3)35-42-15-8-6-9-16-42)26-27-54(69-56)73-30-28-44-17-14-18-48(50(44)37-73)59(78)71-63-68-51-19-11-12-20-53(51)90-63/h11-12,14,17-20,22-27,34,38-39,42,46,52,58,76H,6-10,13,15-16,21,28-33,35-37H2,1-5H3,(H,67,79)(H,70,77)(H,72,80)(H,68,71,78)(H2,82,83,84)/t39-,46+,52-,58-/m0/s1.

What are the key properties of [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate?

[(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate has a molecular weight of 1320.57 g/mol, XLogP of 9.16, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate is sourced from PubChem (CID 176788378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).