methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate

C68H76N10O8S2 — CID 176906062

About methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate

methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate (PubChem CID 176906062) has the molecular formula C68H76N10O8S2 and a molecular weight of 1225.55 g/mol. Its IUPAC name is methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate
• PubChem CID: 176906062
• Molecular Formula: C68H76N10O8S2
• Molecular Weight: 1225.55 g/mol
• Exact Mass: 1224.53
• IUPAC Name: methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1CCCOc1ccc(-c2ncc(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1
• InChI: InChI=1S/C68H76N10O8S2/c1-42(45-23-25-48(26-24-45)60-43(2)71-41-87-60)72-64(82)55-36-50(79)39-78(55)65(83)61(68(3,4)5)75-58(80)22-11-9-7-8-10-16-44-37-69-62(70-38-44)49-27-30-51(31-28-49)86-35-15-18-47-29-32-57(74-59(47)66(84)85-6)77-34-33-46-17-14-19-52(53(46)40-77)63(81)76-67-73-54-20-12-13-21-56(54)88-67/h12-14,17,19-21,23-32,37-38,41-42,50,55,61,79H,7-11,15-16,18,22,33-36,39-40H2,1-6H3,(H,72,82)(H,75,80)(H,73,76,81)/t42-,50+,55-,61+/m0/s1
• InChIKey: CLFWLASPQNKYBD-QMFSAVEXSA-N
• XLogP: 11.45
• TPSA: 231.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.55
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	4
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 methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate (CID 176906062) is methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1CCCOc1ccc(-c2ncc(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1.

What is the InChIKey of methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate?

The InChIKey is CLFWLASPQNKYBD-QMFSAVEXSA-N. The full InChI is InChI=1S/C68H76N10O8S2/c1-42(45-23-25-48(26-24-45)60-43(2)71-41-87-60)72-64(82)55-36-50(79)39-78(55)65(83)61(68(3,4)5)75-58(80)22-11-9-7-8-10-16-44-37-69-62(70-38-44)49-27-30-51(31-28-49)86-35-15-18-47-29-32-57(74-59(47)66(84)85-6)77-34-33-46-17-14-19-52(53(46)40-77)63(81)76-67-73-54-20-12-13-21-56(54)88-67/h12-14,17,19-21,23-32,37-38,41-42,50,55,61,79H,7-11,15-16,18,22,33-36,39-40H2,1-6H3,(H,72,82)(H,75,80)(H,73,76,81)/t42-,50+,55-,61+/m0/s1.

What are the key properties of methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate?

methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate has a molecular weight of 1225.55 g/mol, XLogP of 11.45, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[8-[[(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]-8-oxooctyl]pyrimidin-2-yl]phenoxy]propyl]pyridine-2-carboxylate is sourced from PubChem (CID 176906062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).