(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H68F3N11O8S2 — CID 135147210

About (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135147210) has the molecular formula C58H68F3N11O8S2 and a molecular weight of 1168.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135147210
• Molecular Formula: C58H68F3N11O8S2
• Molecular Weight: 1168.38 g/mol
• Exact Mass: 1167.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8C[C@H](O)[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H68F3N11O8S2/c1-34-53(81-33-65-34)38-7-5-35(6-8-38)25-64-56(77)47-24-41(73)29-72(47)57(78)54(58(2,3)4)66-49(75)32-68-17-15-36(16-18-68)28-69-19-21-70(22-20-69)40-11-9-37(10-12-40)39-23-42-43(27-63-55(42)62-26-39)52(76)50-44(59)13-14-46(51(50)61)67-82(79,80)71-30-45(60)48(74)31-71/h5-14,23,26-27,33,36,41,45,47-48,54,67,73-74H,15-22,24-25,28-32H2,1-4H3,(H,62,63)(H,64,77)(H,66,75)/t41-,45+,47+,48+,54-/m1/s1
• InChIKey: ISINGUOQASNJFV-SFIAQSLLSA-N
• XLogP: 5.49
• TPSA: 236.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.38
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135147210) is (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CN3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8C[C@H](O)[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ISINGUOQASNJFV-SFIAQSLLSA-N. The full InChI is InChI=1S/C58H68F3N11O8S2/c1-34-53(81-33-65-34)38-7-5-35(6-8-38)25-64-56(77)47-24-41(73)29-72(47)57(78)54(58(2,3)4)66-49(75)32-68-17-15-36(16-18-68)28-69-19-21-70(22-20-69)40-11-9-37(10-12-40)39-23-42-43(27-63-55(42)62-26-39)52(76)50-44(59)13-14-46(51(50)61)67-82(79,80)71-30-45(60)48(74)31-71/h5-14,23,26-27,33,36,41,45,47-48,54,67,73-74H,15-22,24-25,28-32H2,1-4H3,(H,62,63)(H,64,77)(H,66,75)/t41-,45+,47+,48+,54-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1168.38 g/mol, XLogP of 5.49, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).