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

C43H59F2N9O4 — CID 138622501

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

(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (PubChem CID 138622501) has the molecular formula C43H59F2N9O4 and a molecular weight of 804.00 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 138622501
• Molecular Formula: C43H59F2N9O4
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.47
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
• SMILES: CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C43H59F2N9O4/c1-8-11-33(50-40(55)25(4)46-6)42(57)52-18-9-12-29(52)22-32-31-16-14-27(44)20-34(31)48-38(32)39-49-35-21-28(45)15-17-36(35)54(39)23-30-13-10-19-53(30)43(58)37(24(2)3)51-41(56)26(5)47-7/h14-17,20-21,24-26,29-30,33,37,46-48H,8-13,18-19,22-23H2,1-7H3,(H,50,55)(H,51,56)/t25-,26-,29-,30-,33-,37?/m0/s1
• InChIKey: AHDSDZLGMYADMK-CONUZTEASA-N
• XLogP: 4.63
• TPSA: 156.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	4.63
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-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (CID 138622501) is (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12.

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

The InChIKey is AHDSDZLGMYADMK-CONUZTEASA-N. The full InChI is InChI=1S/C43H59F2N9O4/c1-8-11-33(50-40(55)25(4)46-6)42(57)52-18-9-12-29(52)22-32-31-16-14-27(44)20-34(31)48-38(32)39-49-35-21-28(45)15-17-36(35)54(39)23-30-13-10-19-53(30)43(58)37(24(2)3)51-41(56)26(5)47-7/h14-17,20-21,24-26,29-30,33,37,46-48H,8-13,18-19,22-23H2,1-7H3,(H,50,55)(H,51,56)/t25-,26-,29-,30-,33-,37?/m0/s1.

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

(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide has a molecular weight of 804.00 g/mol, XLogP of 4.63, 16 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-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).