(2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H60N12O6S2 — CID 168727104

About (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168727104) has the molecular formula C51H60N12O6S2 and a molecular weight of 1001.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168727104
• Molecular Formula: C51H60N12O6S2
• Molecular Weight: 1001.25 g/mol
• Exact Mass: 1000.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)CCOCCC(=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)CC2)s1
• InChI: InChI=1S/C51H60N12O6S2/c1-29(32-7-9-33(10-8-32)45-30(2)55-28-70-45)57-47(67)42-22-37(64)27-62(42)50(68)46(51(3,4)5)59-44(66)18-20-69-19-17-43(65)58-35-13-11-34(12-14-35)48-60-61-49(71-48)38-26-54-40(23-39(38)53-6)41-16-15-36-21-31(24-52)25-56-63(36)41/h7-10,15-16,21,23,25-26,28-29,34-35,37,42,46,64H,11-14,17-20,22,27H2,1-6H3,(H,53,54)(H,57,67)(H,58,65)(H,59,66)/t29-,34?,35?,37+,42-,46+/m0/s1
• InChIKey: DYGFFWHONZRXSG-PJBFHENMSA-N
• XLogP: 6.57
• TPSA: 241.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.25
LogP ≤ 5	6.57
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 (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168727104) is (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)CCOCCC(=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)CC2)s1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DYGFFWHONZRXSG-PJBFHENMSA-N. The full InChI is InChI=1S/C51H60N12O6S2/c1-29(32-7-9-33(10-8-32)45-30(2)55-28-70-45)57-47(67)42-22-37(64)27-62(42)50(68)46(51(3,4)5)59-44(66)18-20-69-19-17-43(65)58-35-13-11-34(12-14-35)48-60-61-49(71-48)38-26-54-40(23-39(38)53-6)41-16-15-36-21-31(24-52)25-56-63(36)41/h7-10,15-16,21,23,25-26,28-29,34-35,37,42,46,64H,11-14,17-20,22,27H2,1-6H3,(H,53,54)(H,57,67)(H,58,65)(H,59,66)/t29-,34?,35?,37+,42-,46+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1001.25 g/mol, XLogP of 6.57, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]amino]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168727104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).