(2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C55H70N14O5S — CID 156836574

About (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 156836574) has the molecular formula C55H70N14O5S and a molecular weight of 1039.32 g/mol. Its IUPAC name is (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 156836574
• Molecular Formula: C55H70N14O5S
• Molecular Weight: 1039.32 g/mol
• Exact Mass: 1038.54
• IUPAC Name: (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCC(=O)N2CCN(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4NC(C)C)s3)CC2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C55H70N14O5S/c1-34(2)60-44-29-45(46-22-21-40-27-36(30-56)31-59-69(40)46)58-32-42(44)53-64-65-55(75-53)67-25-23-66(24-26-67)49(71)20-11-10-19-48(70)61-39-28-47(52(73)62-43-18-12-16-37-13-8-9-17-41(37)43)68(33-39)54(74)50(38-14-6-5-7-15-38)63-51(72)35(3)57-4/h8-9,13,17,21-22,27,29,31-32,34-35,38-39,43,47,50,57H,5-7,10-12,14-16,18-20,23-26,28,33H2,1-4H3,(H,58,60)(H,61,70)(H,62,73)(H,63,72)/t35-,39-,43+,47-,50-/m0/s1
• InChIKey: FUUJRMSLQLKTEC-FWNSTCAZSA-N
• XLogP: 5.77
• TPSA: 234.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.32
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 156836574) is (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCC(=O)N2CCN(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4NC(C)C)s3)CC2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is FUUJRMSLQLKTEC-FWNSTCAZSA-N. The full InChI is InChI=1S/C55H70N14O5S/c1-34(2)60-44-29-45(46-22-21-40-27-36(30-56)31-59-69(40)46)58-32-42(44)53-64-65-55(75-53)67-25-23-66(24-26-67)49(71)20-11-10-19-48(70)61-39-28-47(52(73)62-43-18-12-16-37-13-8-9-17-41(37)43)68(33-39)54(74)50(38-14-6-5-7-15-38)63-51(72)35(3)57-4/h8-9,13,17,21-22,27,29,31-32,34-35,38-39,43,47,50,57H,5-7,10-12,14-16,18-20,23-26,28,33H2,1-4H3,(H,58,60)(H,61,70)(H,62,73)(H,63,72)/t35-,39-,43+,47-,50-/m0/s1.

What are the key properties of (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1039.32 g/mol, XLogP of 5.77, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[6-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-oxohexanoyl]amino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156836574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).