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

C44H58F2N6O6 — CID 157298773

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

(2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 157298773) has the molecular formula C44H58F2N6O6 and a molecular weight of 804.98 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 157298773
• Molecular Formula: C44H58F2N6O6
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.44
• IUPAC Name: (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](CC(=O)[C@@H](C)NC)C(=O)N1C[C@H](O)C[C@@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@H]2C[C@H](O)CN2C(=O)[C@@H](CC)NC(=O)[C@@H](C)CC)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C44H58F2N6O6/c1-7-23(4)42(56)50-36(9-3)44(58)52-22-31(54)18-29(52)20-35-33-13-11-27(46)16-38(33)49-41(35)40-34(32-12-10-26(45)15-37(32)48-40)19-28-17-30(53)21-51(28)43(57)25(8-2)14-39(55)24(5)47-6/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56)/t23-,24+,25-,28+,29+,30+,31-,36+/m0/s1
• InChIKey: WLSYBKYSJHAIKJ-GRALPTHZSA-N
• XLogP: 5.14
• TPSA: 170.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide (CID 157298773) is (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](CC(=O)[C@@H](C)NC)C(=O)N1C[C@H](O)C[C@@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@H]2C[C@H](O)CN2C(=O)[C@@H](CC)NC(=O)[C@@H](C)CC)[nH]c2cc(F)ccc12.

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

The InChIKey is WLSYBKYSJHAIKJ-GRALPTHZSA-N. The full InChI is InChI=1S/C44H58F2N6O6/c1-7-23(4)42(56)50-36(9-3)44(58)52-22-31(54)18-29(52)20-35-33-13-11-27(46)16-38(33)49-41(35)40-34(32-12-10-26(45)15-37(32)48-40)19-28-17-30(53)21-51(28)43(57)25(8-2)14-39(55)24(5)47-6/h10-13,15-16,23-25,28-31,36,47-49,53-54H,7-9,14,17-22H2,1-6H3,(H,50,56)/t23-,24+,25-,28+,29+,30+,31-,36+/m0/s1.

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

(2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 804.98 g/mol, XLogP of 5.14, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[(2S,4S)-2-[[2-[3-[[(2S,4R)-1-[(2S,5R)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-hydroxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 157298773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).