(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C42H54F3N9O4 — CID 138622505

About (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 138622505) has the molecular formula C42H54F3N9O4 and a molecular weight of 805.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 138622505
• Molecular Formula: C42H54F3N9O4
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.43
• IUPAC Name: (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-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]2C3C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C42H54F3N9O4/c1-7-31(50-39(55)21(3)46-5)41(57)52-19-26(45)14-27(52)17-30-28-11-9-24(43)15-33(28)48-37(30)38-49-34-16-25(44)10-12-35(34)53(38)20-36-29-13-23(29)18-54(36)42(58)32(8-2)51-40(56)22(4)47-6/h9-12,15-16,21-23,26-27,29,31-32,36,46-48H,7-8,13-14,17-20H2,1-6H3,(H,50,55)(H,51,56)/t21-,22-,23-,26-,27-,29?,31-,32-,36+/m0/s1
• InChIKey: IDZCLIWXTZPPFM-VSPPAYFSSA-N
• XLogP: 3.80
• 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	805.95
LogP ≤ 5	3.80
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)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 138622505) is (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-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]2C3C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12.

What is the InChIKey of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is IDZCLIWXTZPPFM-VSPPAYFSSA-N. The full InChI is InChI=1S/C42H54F3N9O4/c1-7-31(50-39(55)21(3)46-5)41(57)52-19-26(45)14-27(52)17-30-28-11-9-24(43)15-33(28)48-37(30)38-49-34-16-25(44)10-12-35(34)53(38)20-36-29-13-23(29)18-54(36)42(58)32(8-2)51-40(56)22(4)47-6/h9-12,15-16,21-23,26-27,29,31-32,36,46-48H,7-8,13-14,17-20H2,1-6H3,(H,50,55)(H,51,56)/t21-,22-,23-,26-,27-,29?,31-,32-,36+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 805.95 g/mol, XLogP of 3.80, 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-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 138622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).