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

C43H57F4N9O4 — CID 138622649

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

(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 138622649) has the molecular formula C43H57F4N9O4 and a molecular weight of 839.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 138622649
• Molecular Formula: C43H57F4N9O4
• Molecular Weight: 839.98 g/mol
• Exact Mass: 839.45
• IUPAC Name: (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C43H57F4N9O4/c1-9-32(52-39(57)22(2)48-7)41(59)54-19-26(46)14-28(54)18-31-30-12-10-24(44)16-33(30)50-36(31)38-51-34-17-25(45)11-13-35(34)56(38)21-29-15-27(47)20-55(29)42(60)37(43(4,5)6)53-40(58)23(3)49-8/h10-13,16-17,22-23,26-29,32,37,48-50H,9,14-15,18-21H2,1-8H3,(H,52,57)(H,53,58)/t22-,23-,26-,27-,28-,29-,32-,37?/m0/s1
• InChIKey: ZGACJJOPYSCTSN-RTKYYFCFSA-N
• XLogP: 4.52
• TPSA: 156.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.98
LogP ≤ 5	4.52
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-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 138622649) is (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)[nH]c2cc(F)ccc12.

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

The InChIKey is ZGACJJOPYSCTSN-RTKYYFCFSA-N. The full InChI is InChI=1S/C43H57F4N9O4/c1-9-32(52-39(57)22(2)48-7)41(59)54-19-26(46)14-28(54)18-31-30-12-10-24(44)16-33(30)50-36(31)38-51-34-17-25(45)11-13-35(34)56(38)21-29-15-27(47)20-55(29)42(60)37(43(4,5)6)53-40(58)23(3)49-8/h10-13,16-17,22-23,26-29,32,37,48-50H,9,14-15,18-21H2,1-8H3,(H,52,57)(H,53,58)/t22-,23-,26-,27-,28-,29-,32-,37?/m0/s1.

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

(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 839.98 g/mol, XLogP of 4.52, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).