N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C46H60F2N8O4 — CID 139403424

IUPACN-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC(NC(=O)C(C)NC)C(=O)N1C2CCC(C2)C1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2C3CCC(C3)N2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F2N8O4/c1-7-35(53-43(57)23(3)49-5)45(59)55-29-13-9-25(17-29)39(55)21-33-31-15-11-27(47)19-37(31)51-41(33)42-34(32-16-12-28(48)20-38(32)52-42)22-40-26-10-14-30(18-26)56(40)46(60)36(8-2)54-44(58)24(4)50-6/h11-12,15-16,19-20,23-26,29-30,35-36,39-40,49-52H,7-10,13-14,17-18,21-22H2,1-6H3,(H,53,57)(H,54,58)
InChIKeyISCQUTHUISZQNK-UHFFFAOYSA-N
MW827.03 g/mol
LogP5.44
Rot. Bonds15

About N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 139403424) has the molecular formula C46H60F2N8O4 and a molecular weight of 827.03 g/mol. Its IUPAC name is N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID139403424
Molecular FormulaC46H60F2N8O4
Molecular Weight827.03 g/mol
Exact Mass826.47
IUPAC NameN-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC(NC(=O)C(C)NC)C(=O)N1C2CCC(C2)C1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2C3CCC(C3)N2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F2N8O4/c1-7-35(53-43(57)23(3)49-5)45(59)55-29-13-9-25(17-29)39(55)21-33-31-15-11-27(47)19-37(31)51-41(33)42-34(32-16-12-28(48)20-38(32)52-42)22-40-26-10-14-30(18-26)56(40)46(60)36(8-2)54-44(58)24(4)50-6/h11-12,15-16,19-20,23-26,29-30,35-36,39-40,49-52H,7-10,13-14,17-18,21-22H2,1-6H3,(H,53,57)(H,54,58)
InChIKeyISCQUTHUISZQNK-UHFFFAOYSA-N
XLogP5.44
TPSA154.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.03
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

CID 49836020
CID 49836020
CID 6918424
CID 6918424
CID 9987791
CID 9987791
CID 10259652
CID 10259652
CID 44297555
CID 44297555
CID 44405673
CID 44405673
CID 44405675
CID 44405675
CID 44535942
CID 44535942
CID 44535943
CID 44535943
CID 73265337
CID 73265337
CID 118736404
CID 118736404
CID 118736405
CID 118736405

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 139403424) is N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CCC(NC(=O)C(C)NC)C(=O)N1C2CCC(C2)C1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2C3CCC(C3)N2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12.
What is the InChIKey of N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ISCQUTHUISZQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F2N8O4/c1-7-35(53-43(57)23(3)49-5)45(59)55-29-13-9-25(17-29)39(55)21-33-31-15-11-27(47)19-37(31)51-41(33)42-34(32-16-12-28(48)20-38(32)52-42)22-40-26-10-14-30(18-26)56(40)46(60)36(8-2)54-44(58)24(4)50-6/h11-12,15-16,19-20,23-26,29-30,35-36,39-40,49-52H,7-10,13-14,17-18,21-22H2,1-6H3,(H,53,57)(H,54,58).
What are the key properties of N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 827.03 g/mol, XLogP of 5.44, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[6-fluoro-2-[6-fluoro-3-[[2-[2-[2-(methylamino)propanoylamino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 139403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).