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

C44H61F2N9O4 — CID 138622486

About (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (PubChem CID 138622486) has the molecular formula C44H61F2N9O4 and a molecular weight of 818.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 138622486
• Molecular Formula: C44H61F2N9O4
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.48
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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)ccc3n2CC[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C44H61F2N9O4/c1-8-11-34(51-41(56)26(4)47-6)43(58)54-20-10-13-31(54)24-33-32-16-14-28(45)22-35(32)49-39(33)40-50-36-23-29(46)15-17-37(36)55(40)21-18-30-12-9-19-53(30)44(59)38(25(2)3)52-42(57)27(5)48-7/h14-17,22-23,25-27,30-31,34,38,47-49H,8-13,18-21,24H2,1-7H3,(H,51,56)(H,52,57)/t26-,27-,30-,31-,34-,38-/m0/s1
• InChIKey: SOPBRLXDUMDYMM-JOEGQAPNSA-N
• XLogP: 5.02
• TPSA: 156.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	5.02
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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (CID 138622486) is (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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)ccc3n2CC[C@@H]2CCCN2C(=O)[C@@H](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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?

The InChIKey is SOPBRLXDUMDYMM-JOEGQAPNSA-N. The full InChI is InChI=1S/C44H61F2N9O4/c1-8-11-34(51-41(56)26(4)47-6)43(58)54-20-10-13-31(54)24-33-32-16-14-28(45)22-35(32)49-39(33)40-50-36-23-29(46)15-17-37(36)55(40)21-18-30-12-9-19-53(30)44(59)38(25(2)3)52-42(57)27(5)48-7/h14-17,22-23,25-27,30-31,34,38,47-49H,8-13,18-21,24H2,1-7H3,(H,51,56)(H,52,57)/t26-,27-,30-,31-,34-,38-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide has a molecular weight of 818.03 g/mol, XLogP of 5.02, 17 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-[2-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).