(2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C42H56F3N9O4 — CID 138622543

About (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 138622543) has the molecular formula C42H56F3N9O4 and a molecular weight of 807.96 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 138622543
• Molecular Formula: C42H56F3N9O4
• Molecular Weight: 807.96 g/mol
• Exact Mass: 807.44
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)C(NC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21
• InChI: InChI=1S/C42H56F3N9O4/c1-8-32(50-39(55)23(4)46-6)41(57)52-15-9-10-28(52)21-54-35-14-12-26(44)18-34(35)49-38(54)37-31(30-13-11-25(43)17-33(30)48-37)19-29-16-27(45)20-53(29)42(58)36(22(2)3)51-40(56)24(5)47-7/h11-14,17-18,22-24,27-29,32,36,46-48H,8-10,15-16,19-21H2,1-7H3,(H,50,55)(H,51,56)/t23-,24-,27-,28-,29-,32-,36?/m0/s1
• InChIKey: SREUOODGWKOBMV-APFKUINBSA-N
• XLogP: 4.19
• TPSA: 156.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.96
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 138622543) is (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)C(NC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is SREUOODGWKOBMV-APFKUINBSA-N. The full InChI is InChI=1S/C42H56F3N9O4/c1-8-32(50-39(55)23(4)46-6)41(57)52-15-9-10-28(52)21-54-35-14-12-26(44)18-34(35)49-38(54)37-31(30-13-11-25(43)17-33(30)48-37)19-29-16-27(45)20-53(29)42(58)36(22(2)3)51-40(56)24(5)47-7/h11-14,17-18,22-24,27-29,32,36,46-48H,8-10,15-16,19-21H2,1-7H3,(H,50,55)(H,51,56)/t23-,24-,27-,28-,29-,32-,36?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 807.96 g/mol, XLogP of 4.19, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).