N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C44H55F3N8O5 — CID 139403606

About N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 139403606) has the molecular formula C44H55F3N8O5 and a molecular weight of 832.97 g/mol. Its IUPAC name is N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 139403606
• Molecular Formula: C44H55F3N8O5
• Molecular Weight: 832.97 g/mol
• Exact Mass: 832.42
• IUPAC Name: N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CC2)[nH]c2cc(F)ccc12)C1CC1
• InChI: InChI=1S/C44H55F3N8O5/c1-21(48-3)41(57)52-37(23-5-6-23)43(59)54-19-27(47)13-28(54)17-33-31-11-9-25(45)14-35(31)50-39(33)40-34(32-12-10-26(46)15-36(32)51-40)18-29-16-30(56)20-55(29)44(60)38(24-7-8-24)53-42(58)22(2)49-4/h9-12,14-15,21-24,27-30,37-38,48-51,56H,5-8,13,16-20H2,1-4H3,(H,52,57)(H,53,58)
• InChIKey: JMTOLBUVYJNLAW-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 174.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.97
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	7
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 N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 139403606) is N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(F)CN2C(=O)C(NC(=O)C(C)NC)C2CC2)[nH]c2cc(F)ccc12)C1CC1.

What is the InChIKey of N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is JMTOLBUVYJNLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F3N8O5/c1-21(48-3)41(57)52-37(23-5-6-23)43(59)54-19-27(47)13-28(54)17-33-31-11-9-25(45)14-35(31)50-39(33)40-34(32-12-10-26(46)15-36(32)51-40)18-29-16-30(56)20-55(29)44(60)38(24-7-8-24)53-42(58)22(2)49-4/h9-12,14-15,21-24,27-30,37-38,48-51,56H,5-8,13,16-20H2,1-4H3,(H,52,57)(H,53,58).

What are the key properties of N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 832.97 g/mol, XLogP of 3.59, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopropyl-2-[2-[[2-[3-[[1-[2-cyclopropyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 139403606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).