(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

C44H55F6N7O4 — CID 158101035

About (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 158101035) has the molecular formula C44H55F6N7O4 and a molecular weight of 859.96 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 158101035
• Molecular Formula: C44H55F6N7O4
• Molecular Weight: 859.96 g/mol
• Exact Mass: 859.42
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C44H55F6N7O4/c1-8-24(5)40(59)54-37(23(3)4)42(61)57-22-44(49,50)19-30(57)20-55-35-13-11-28(46)16-34(35)53-39(55)38-32(31-12-10-27(45)15-33(31)52-38)17-29-18-43(47,48)21-56(29)41(60)26(9-2)14-36(58)25(6)51-7/h10-13,15-16,23-26,29-30,37,51-52H,8-9,14,17-22H2,1-7H3,(H,54,59)/t24-,25+,26-,29-,30+,37+/m1/s1
• InChIKey: RGQOZWGOHCNNIE-LETTUNQXSA-N
• XLogP: 7.26
• TPSA: 132.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.96
LogP ≤ 5	7.26
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-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 158101035) is (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CC(F)(F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[nH]c2cc(F)ccc12.

What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is RGQOZWGOHCNNIE-LETTUNQXSA-N. The full InChI is InChI=1S/C44H55F6N7O4/c1-8-24(5)40(59)54-37(23(3)4)42(61)57-22-44(49,50)19-30(57)20-55-35-13-11-28(46)16-34(35)53-39(55)38-32(31-12-10-27(45)15-33(31)52-38)17-29-18-43(47,48)21-56(29)41(60)26(9-2)14-36(58)25(6)51-7/h10-13,15-16,23-26,29-30,37,51-52H,8-9,14,17-22H2,1-7H3,(H,54,59)/t24-,25+,26-,29-,30+,37+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 859.96 g/mol, XLogP of 7.26, 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-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 158101035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).