N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide

C42H56F2N8O6 — CID 139403597

About N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide

N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide (PubChem CID 139403597) has the molecular formula C42H56F2N8O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
• PubChem CID: 139403597
• Molecular Formula: C42H56F2N8O6
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.43
• IUPAC Name: N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
• SMILES: CCC(NC(=O)CNC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(COC)CN2C(=O)C(CC)NC(=O)CNC)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C42H56F2N8O6/c1-6-33(47-37(54)18-45-3)41(56)51-20-23(22-58-5)12-26(51)16-31-29-10-8-24(43)13-35(29)49-39(31)40-32(30-11-9-25(44)14-36(30)50-40)17-27-15-28(53)21-52(27)42(57)34(7-2)48-38(55)19-46-4/h8-11,13-14,23,26-28,33-34,45-46,49-50,53H,6-7,12,15-22H2,1-5H3,(H,47,54)(H,48,55)
• InChIKey: FTSKNVWUGOQCKR-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 183.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

The IUPAC name of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide (CID 139403597) is N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide.

What is the SMILES notation for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

The canonical SMILES for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide is CCC(NC(=O)CNC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(COC)CN2C(=O)C(CC)NC(=O)CNC)[nH]c2cc(F)ccc12.

What is the InChIKey of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

The InChIKey is FTSKNVWUGOQCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F2N8O6/c1-6-33(47-37(54)18-45-3)41(56)51-20-23(22-58-5)12-26(51)16-31-29-10-8-24(43)13-35(29)49-39(31)40-32(30-11-9-25(44)14-36(30)50-40)17-27-15-28(53)21-52(27)42(57)34(7-2)48-38(55)19-46-4/h8-11,13-14,23,26-28,33-34,45-46,49-50,53H,6-7,12,15-22H2,1-5H3,(H,47,54)(H,48,55).

What are the key properties of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide?

N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide has a molecular weight of 806.96 g/mol, XLogP of 2.73, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-(methoxymethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 139403597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).