3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide

C40H40N10O2 — CID 155051545

IUPAC3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide
SMILESNC(=O)CCC1CN(c2ccccc2)C(C(c2ccccc2)c2ncn(Cc3cccc4[nH]ncc34)c2CC(N)=O)CN1c1ccc2nc[nH]c2c1
InChIInChI=1S/C40H40N10O2/c41-37(51)17-15-30-22-50(28-11-5-2-6-12-28)36(23-49(30)29-14-16-33-34(18-29)44-24-43-33)39(26-8-3-1-4-9-26)40-35(19-38(42)52)48(25-45-40)21-27-10-7-13-32-31(27)20-46-47-32/h1-14,16,18,20,24-25,30,36,39H,15,17,19,21-23H2,(H2,41,51)(H2,42,52)(H,43,44)(H,46,47)
InChIKeyBKSDRKHXKZAFMM-UHFFFAOYSA-N
MW692.83 g/mol
LogP4.87
Rot. Bonds12

About 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide

3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide (PubChem CID 155051545) has the molecular formula C40H40N10O2 and a molecular weight of 692.83 g/mol. Its IUPAC name is 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide.

Molecular Properties

Compound Name3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide
PubChem CID155051545
Molecular FormulaC40H40N10O2
Molecular Weight692.83 g/mol
Exact Mass692.33
IUPAC Name3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide
SMILESNC(=O)CCC1CN(c2ccccc2)C(C(c2ccccc2)c2ncn(Cc3cccc4[nH]ncc34)c2CC(N)=O)CN1c1ccc2nc[nH]c2c1
InChIInChI=1S/C40H40N10O2/c41-37(51)17-15-30-22-50(28-11-5-2-6-12-28)36(23-49(30)29-14-16-33-34(18-29)44-24-43-33)39(26-8-3-1-4-9-26)40-35(19-38(42)52)48(25-45-40)21-27-10-7-13-32-31(27)20-46-47-32/h1-14,16,18,20,24-25,30,36,39H,15,17,19,21-23H2,(H2,41,51)(H2,42,52)(H,43,44)(H,46,47)
InChIKeyBKSDRKHXKZAFMM-UHFFFAOYSA-N
XLogP4.87
TPSA167.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.83
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide?
The IUPAC name of 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide (CID 155051545) is 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide.
What is the SMILES notation for 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide?
The canonical SMILES for 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide is NC(=O)CCC1CN(c2ccccc2)C(C(c2ccccc2)c2ncn(Cc3cccc4[nH]ncc34)c2CC(N)=O)CN1c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide?
The InChIKey is BKSDRKHXKZAFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O2/c41-37(51)17-15-30-22-50(28-11-5-2-6-12-28)36(23-49(30)29-14-16-33-34(18-29)44-24-43-33)39(26-8-3-1-4-9-26)40-35(19-38(42)52)48(25-45-40)21-27-10-7-13-32-31(27)20-46-47-32/h1-14,16,18,20,24-25,30,36,39H,15,17,19,21-23H2,(H2,41,51)(H2,42,52)(H,43,44)(H,46,47).
What are the key properties of 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide?
3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide has a molecular weight of 692.83 g/mol, XLogP of 4.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(2-amino-2-oxoethyl)-1-(1H-indazol-4-ylmethyl)imidazol-4-yl]-phenylmethyl]-1-(3H-benzimidazol-5-yl)-4-phenylpiperazin-2-yl]propanamide is sourced from PubChem (CID 155051545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).