(2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C47H58F3N9O8S — CID 146502391

About (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 146502391) has the molecular formula C47H58F3N9O8S and a molecular weight of 966.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 146502391
• Molecular Formula: C47H58F3N9O8S
• Molecular Weight: 966.10 g/mol
• Exact Mass: 965.41
• IUPAC Name: (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)C(NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
• InChI: InChI=1S/C47H58F3N9O8S/c1-47(2,3)43(45(63)59-26-33(60)21-38(59)46(64)65)53-39(61)27-56-18-16-55(17-19-56)24-28-10-13-57(14-11-28)32-6-4-29(5-7-32)30-20-34-35(23-52-44(34)51-22-30)42(62)40-36(49)8-9-37(41(40)50)54-68(66,67)58-15-12-31(48)25-58/h4-9,20,22-23,28,31,33,38,43,54,60H,10-19,21,24-27H2,1-3H3,(H,51,52)(H,53,61)(H,64,65)/t31-,33-,38+,43?/m1/s1
• InChIKey: TXHWUCQLVTZAMP-IOCDZVLRSA-N
• XLogP: 3.85
• TPSA: 211.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.10
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 146502391) is (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)C(NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is TXHWUCQLVTZAMP-IOCDZVLRSA-N. The full InChI is InChI=1S/C47H58F3N9O8S/c1-47(2,3)43(45(63)59-26-33(60)21-38(59)46(64)65)53-39(61)27-56-18-16-55(17-19-56)24-28-10-13-57(14-11-28)32-6-4-29(5-7-32)30-20-34-35(23-52-44(34)51-22-30)42(62)40-36(49)8-9-37(41(40)50)54-68(66,67)58-15-12-31(48)25-58/h4-9,20,22-23,28,31,33,38,43,54,60H,10-19,21,24-27H2,1-3H3,(H,51,52)(H,53,61)(H,64,65)/t31-,33-,38+,43?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 966.10 g/mol, XLogP of 3.85, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146502391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).