(2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

C45H61F2N7O4 — CID 159391522

About (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 159391522) has the molecular formula C45H61F2N7O4 and a molecular weight of 802.02 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 159391522
• Molecular Formula: C45H61F2N7O4
• Molecular Weight: 802.02 g/mol
• Exact Mass: 801.48
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C
• InChI: InChI=1S/C45H61F2N7O4/c1-9-27(6)43(56)51-40(26(4)5)45(58)53-19-11-13-32(53)24-54-38-17-15-30(47)21-37(38)50-42(54)41-35(33-16-14-29(46)20-36(33)49-41)22-31-12-10-18-52(31)44(57)34(25(2)3)23-39(55)28(7)48-8/h14-17,20-21,25-28,31-32,34,40,48-49H,9-13,18-19,22-24H2,1-8H3,(H,51,56)/t27-,28+,31+,32+,34+,40+/m1/s1
• InChIKey: LMEDSGVAPJBLHO-FYPROELNSA-N
• XLogP: 7.01
• TPSA: 132.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.02
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 159391522) is (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is LMEDSGVAPJBLHO-FYPROELNSA-N. The full InChI is InChI=1S/C45H61F2N7O4/c1-9-27(6)43(56)51-40(26(4)5)45(58)53-19-11-13-32(53)24-54-38-17-15-30(47)21-37(38)50-42(54)41-35(33-16-14-29(46)20-36(33)49-41)22-31-12-10-18-52(31)44(57)34(25(2)3)23-39(55)28(7)48-8/h14-17,20-21,25-28,31-32,34,40,48-49H,9-13,18-19,22-24H2,1-8H3,(H,51,56)/t27-,28+,31+,32+,34+,40+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 802.02 g/mol, XLogP of 7.01, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 159391522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).