2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid

C63H69F3N12O12S2 — CID 175359989

About 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid

2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid (PubChem CID 175359989) has the molecular formula C63H69F3N12O12S2 and a molecular weight of 1307.44 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid
• PubChem CID: 175359989
• Molecular Formula: C63H69F3N12O12S2
• Molecular Weight: 1307.44 g/mol
• Exact Mass: 1306.46
• IUPAC Name: 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C(CC(=O)O)(C(=O)O)N3C(=O)CCC3=O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C63H69F3N12O12S2/c1-35-56(91-34-70-35)38-7-5-36(6-8-38)26-69-59(85)48-24-40(63(61(87)88,25-52(82)83)78-50(80)15-16-51(78)81)29-77(48)60(86)57(62(2,3)4)71-49(79)33-73-31-43(32-73)75-21-19-74(20-22-75)42-11-9-37(10-12-42)39-23-44-45(28-68-58(44)67-27-39)55(84)53-46(65)13-14-47(54(53)66)72-92(89,90)76-18-17-41(64)30-76/h5-14,23,27-28,34,40-41,43,48,57,72H,15-22,24-26,29-33H2,1-4H3,(H,67,68)(H,69,85)(H,71,79)(H,82,83)(H,87,88)/t40-,41-,48+,57-,63?/m1/s1
• InChIKey: AWRQUKKVMBCCHZ-HHLREVIYSA-N
• XLogP: 5.19
• TPSA: 308.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.44
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid (CID 175359989) is 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid.

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

The canonical SMILES for 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C(CC(=O)O)(C(=O)O)N3C(=O)CCC3=O)CN2C(=O)[C@@H](NC(=O)CN2CC(N3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)C2)C(C)(C)C)cc1.

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

The InChIKey is AWRQUKKVMBCCHZ-HHLREVIYSA-N. The full InChI is InChI=1S/C63H69F3N12O12S2/c1-35-56(91-34-70-35)38-7-5-36(6-8-38)26-69-59(85)48-24-40(63(61(87)88,25-52(82)83)78-50(80)15-16-51(78)81)29-77(48)60(86)57(62(2,3)4)71-49(79)33-73-31-43(32-73)75-21-19-74(20-22-75)42-11-9-37(10-12-42)39-23-44-45(28-68-58(44)67-27-39)55(84)53-46(65)13-14-47(54(53)66)72-92(89,90)76-18-17-41(64)30-76/h5-14,23,27-28,34,40-41,43,48,57,72H,15-22,24-26,29-33H2,1-4H3,(H,67,68)(H,69,85)(H,71,79)(H,82,83)(H,87,88)/t40-,41-,48+,57-,63?/m1/s1.

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

2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid has a molecular weight of 1307.44 g/mol, XLogP of 5.19, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)butanedioic acid is sourced from PubChem (CID 175359989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).