3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide

C63H78N12O9S2 — CID 176788422

About 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide (PubChem CID 176788422) has the molecular formula C63H78N12O9S2 and a molecular weight of 1211.53 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
• PubChem CID: 176788422
• Molecular Formula: C63H78N12O9S2
• Molecular Weight: 1211.53 g/mol
• Exact Mass: 1210.55
• IUPAC Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
• SMILES: C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCS(=O)(=O)NC(=O)c2nc(N(C)c3cc(C)c(Nc4nc5ccccc5s4)nn3)ccc2-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)C(C)(C)C)c(OCCO)c1
• InChI: InChI=1S/C63H78N12O9S2/c1-9-40-18-19-45(50(29-40)84-23-22-76)38(3)65-58(79)49-30-44(77)35-74(49)60(81)56(62(5,6)7)68-54(78)17-11-10-14-24-86(82,83)72-59(80)55-46(47-34-64-75(39(47)4)36-63-31-41-26-42(32-63)28-43(27-41)33-63)20-21-52(67-55)73(8)53-25-37(2)57(71-70-53)69-61-66-48-15-12-13-16-51(48)85-61/h1,12-13,15-16,18-21,25,29,34,38,41-44,49,56,76-77H,10-11,14,17,22-24,26-28,30-33,35-36H2,2-8H3,(H,65,79)(H,68,78)(H,72,80)(H,66,69,71)/t38-,41?,42?,43?,44+,49-,56+,63?/m0/s1
• InChIKey: RYXDHYUPFFETDV-VQMPIRAXSA-N
• XLogP: 8.03
• TPSA: 276.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.53
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide (CID 176788422) is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide.

What is the SMILES notation for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The canonical SMILES for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide is C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCS(=O)(=O)NC(=O)c2nc(N(C)c3cc(C)c(Nc4nc5ccccc5s4)nn3)ccc2-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)C(C)(C)C)c(OCCO)c1.

What is the InChIKey of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

The InChIKey is RYXDHYUPFFETDV-VQMPIRAXSA-N. The full InChI is InChI=1S/C63H78N12O9S2/c1-9-40-18-19-45(50(29-40)84-23-22-76)38(3)65-58(79)49-30-44(77)35-74(49)60(81)56(62(5,6)7)68-54(78)17-11-10-14-24-86(82,83)72-59(80)55-46(47-34-64-75(39(47)4)36-63-31-41-26-42(32-63)28-43(27-41)33-63)20-21-52(67-55)73(8)53-25-37(2)57(71-70-53)69-61-66-48-15-12-13-16-51(48)85-61/h1,12-13,15-16,18-21,25,29,34,38,41-44,49,56,76-77H,10-11,14,17,22-24,26-28,30-33,35-36H2,2-8H3,(H,65,79)(H,68,78)(H,72,80)(H,66,69,71)/t38-,41?,42?,43?,44+,49-,56+,63?/m0/s1.

What are the key properties of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide?

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide has a molecular weight of 1211.53 g/mol, XLogP of 8.03, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176788422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).