(2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C42H56F2N8O6 — CID 167002005

About (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 167002005) has the molecular formula C42H56F2N8O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 167002005
• Molecular Formula: C42H56F2N8O6
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.43
• IUPAC Name: (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1C[C@H](O)C[C@@H]1Cc1cc(F)cc2[nH]c(-c3[nH]c4cc(F)ccc4c3C[C@H]3C[C@@H](O)CN3C(=O)[C@@H](CC)NC(=O)[C@@H](C)NC)cc12
• InChI: InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-28(53)15-26(51)12-23-11-25(44)14-36-31(23)18-37(47-36)38-32(30-10-9-24(43)13-35(30)48-38)17-27-16-29(54)20-52(27)42(58)34(8-2)50-40(56)22(4)46-6/h9-11,13-14,18,21-22,26-29,33-34,45-48,53-54H,7-8,12,15-17,19-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,26+,27-,28-,29-,33+,34-/m1/s1
• InChIKey: OTKWUBXKTHWZKE-LEQZNIATSA-N
• XLogP: 2.61
• TPSA: 194.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 167002005) is (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1C[C@H](O)C[C@@H]1Cc1cc(F)cc2[nH]c(-c3[nH]c4cc(F)ccc4c3C[C@H]3C[C@@H](O)CN3C(=O)[C@@H](CC)NC(=O)[C@@H](C)NC)cc12.

What is the InChIKey of (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is OTKWUBXKTHWZKE-LEQZNIATSA-N. The full InChI is InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-28(53)15-26(51)12-23-11-25(44)14-36-31(23)18-37(47-36)38-32(30-10-9-24(43)13-35(30)48-38)17-27-16-29(54)20-52(27)42(58)34(8-2)50-40(56)22(4)46-6/h9-11,13-14,18,21-22,26-29,33-34,45-48,53-54H,7-8,12,15-17,19-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,26+,27-,28-,29-,33+,34-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 806.96 g/mol, XLogP of 2.61, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(2S,4R)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-4-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 167002005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).