3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide

About 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide

3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide (PubChem CID 122203596) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide.

Molecular Properties

Compound Name	3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide
PubChem CID	122203596
Molecular Formula	C35H45N7O4
Molecular Weight	627.79 g/mol
Exact Mass	627.35
IUPAC Name	3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide
SMILES	CCC(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
InChI	InChI=1S/C35H45N7O4/c1-2-32(43)36-18-19-37-33(44)15-14-27-23-41(25-38-27)20-8-7-9-26-16-21-40(22-17-26)24-34(45)42-30-12-5-3-10-28(30)35(46)39-29-11-4-6-13-31(29)42/h3-6,10-13,23,25-26H,2,7-9,14-22,24H2,1H3,(H,36,43)(H,37,44)(H,39,46)
InChIKey	SADFFAQSWHTWLL-UHFFFAOYSA-N
XLogP	4.27
TPSA	128.67 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide?

The IUPAC name of 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide (CID 122203596) is 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide.

What is the SMILES notation for 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide?

The canonical SMILES for 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide is CCC(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.

What is the InChIKey of 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide?

The InChIKey is SADFFAQSWHTWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-2-32(43)36-18-19-37-33(44)15-14-27-23-41(25-38-27)20-8-7-9-26-16-21-40(22-17-26)24-34(45)42-30-12-5-3-10-28(30)35(46)39-29-11-4-6-13-31(29)42/h3-6,10-13,23,25-26H,2,7-9,14-22,24H2,1H3,(H,36,43)(H,37,44)(H,39,46).

What are the key properties of 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide?

3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide has a molecular weight of 627.79 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide is sourced from PubChem (CID 122203596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).