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

C48H65F2N7O4 — CID 159660977

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

(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide (PubChem CID 159660977) has the molecular formula C48H65F2N7O4 and a molecular weight of 842.09 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide
• PubChem CID: 159660977
• Molecular Formula: C48H65F2N7O4
• Molecular Weight: 842.09 g/mol
• Exact Mass: 841.51
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide
• SMILES: CCC[C@H](NC(=O)[C@H](C)CC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21
• InChI: InChI=1S/C48H65F2N7O4/c1-6-13-39(54-46(59)29(3)7-2)48(61)56-23-12-17-35(56)28-57-42-21-19-33(50)25-41(42)53-45(57)44-38(36-20-18-32(49)24-40(36)52-44)26-34-16-11-22-55(34)47(60)37(27-43(58)30(4)51-5)31-14-9-8-10-15-31/h18-21,24-25,29-31,34-35,37,39,51-52H,6-17,22-23,26-28H2,1-5H3,(H,54,59)/t29-,30+,34+,35+,37+,39+/m1/s1
• InChIKey: NJFGJNVIXIAUSI-MXXUYCRVSA-N
• XLogP: 8.08
• TPSA: 132.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.09
LogP ≤ 5	8.08
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-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide (CID 159660977) is (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide.

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

The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide is CCC[C@H](NC(=O)[C@H](C)CC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21.

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

The InChIKey is NJFGJNVIXIAUSI-MXXUYCRVSA-N. The full InChI is InChI=1S/C48H65F2N7O4/c1-6-13-39(54-46(59)29(3)7-2)48(61)56-23-12-17-35(56)28-57-42-21-19-33(50)25-41(42)53-45(57)44-38(36-20-18-32(49)24-40(36)52-44)26-34-16-11-22-55(34)47(60)37(27-43(58)30(4)51-5)31-14-9-8-10-15-31/h18-21,24-25,29-31,34-35,37,39,51-52H,6-17,22-23,26-28H2,1-5H3,(H,54,59)/t29-,30+,34+,35+,37+,39+/m1/s1.

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

(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide has a molecular weight of 842.09 g/mol, XLogP of 8.08, 17 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-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 159660977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).