[5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate

C70H81N12O12PS3 — CID 176788430

About [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate

[5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate (PubChem CID 176788430) has the molecular formula C70H81N12O12PS3 and a molecular weight of 1409.66 g/mol. Its IUPAC name is [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate
• PubChem CID: 176788430
• Molecular Formula: C70H81N12O12PS3
• Molecular Weight: 1409.66 g/mol
• Exact Mass: 1408.50
• IUPAC Name: [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)cc3COP(=O)(O)O)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C70H81N12O12PS3/c1-41(45-19-21-47(22-20-45)62-42(2)71-40-96-62)73-66(86)58-34-50(83)37-81(58)68(88)63(70(4,5)6)76-64(84)48-28-30-79(31-29-48)57-25-23-51(33-49(57)39-94-95(89,90)91)98(92,93)78-67(87)61-52(54-35-72-82(43(54)3)36-44-13-8-7-9-14-44)24-26-60(75-61)80-32-27-46-15-12-16-53(55(46)38-80)65(85)77-69-74-56-17-10-11-18-59(56)97-69/h10-12,15-26,33,35,40-41,44,48,50,58,63,83H,7-9,13-14,27-32,34,36-39H2,1-6H3,(H,73,86)(H,76,84)(H,78,87)(H,74,77,85)(H2,89,90,91)/t41-,50+,58-,63+/m0/s1
• InChIKey: DEPSGQWZDAPGTO-XBBOFPENSA-N
• XLogP: 10.00
• TPSA: 320.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.66
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate?

The IUPAC name of [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate (CID 176788430) is [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate?

The canonical SMILES for [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)cc3COP(=O)(O)O)CC2)C(C)(C)C)cc1.

What is the InChIKey of [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate?

The InChIKey is DEPSGQWZDAPGTO-XBBOFPENSA-N. The full InChI is InChI=1S/C70H81N12O12PS3/c1-41(45-19-21-47(22-20-45)62-42(2)71-40-96-62)73-66(86)58-34-50(83)37-81(58)68(88)63(70(4,5)6)76-64(84)48-28-30-79(31-29-48)57-25-23-51(33-49(57)39-94-95(89,90)91)98(92,93)78-67(87)61-52(54-35-72-82(43(54)3)36-44-13-8-7-9-14-44)24-26-60(75-61)80-32-27-46-15-12-16-53(55(46)38-80)65(85)77-69-74-56-17-10-11-18-59(56)97-69/h10-12,15-26,33,35,40-41,44,48,50,58,63,83H,7-9,13-14,27-32,34,36-39H2,1-6H3,(H,73,86)(H,76,84)(H,78,87)(H,74,77,85)(H2,89,90,91)/t41-,50+,58-,63+/m0/s1.

What are the key properties of [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate?

[5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate has a molecular weight of 1409.66 g/mol, XLogP of 10.00, 20 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[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]-2-[4-[[(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]carbamoyl]piperidin-1-yl]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 176788430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).