N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C42H56F2N8O6 — CID 75299860

IUPACN-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC(NC(=O)C(C)NC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(O)CN2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)
InChIKeyPKWRMUKBEYJEIX-UHFFFAOYSA-N
MW806.96 g/mol
LogP2.61
Rot. Bonds15

About N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 75299860) 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)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID75299860
Molecular FormulaC42H56F2N8O6
Molecular Weight806.96 g/mol
Exact Mass806.43
IUPAC NameN-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC(NC(=O)C(C)NC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(O)CN2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)
InChIKeyPKWRMUKBEYJEIX-UHFFFAOYSA-N
XLogP2.61
TPSA194.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 52.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 75299860) is N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CCC(NC(=O)C(C)NC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(O)CN2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12.
What is the InChIKey of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is PKWRMUKBEYJEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56).
What are the key properties of N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[2-[[6-fluoro-2-[6-fluoro-3-[[4-hydroxy-1-[2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 806.96 g/mol, XLogP of 2.61, 15 rotatable bonds, 8 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)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 75299860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).