N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide

About N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide

N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide (PubChem CID 142849038) has the molecular formula C28H35Cl2N5O4 and a molecular weight of 576.53 g/mol. Its IUPAC name is N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide.

Molecular Properties

Compound Name	N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide
PubChem CID	142849038
Molecular Formula	C28H35Cl2N5O4
Molecular Weight	576.53 g/mol
Exact Mass	575.21
IUPAC Name	N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide
SMILES	CCN(CCCNCCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O)C(=O)C1=CC=CC=NC1
InChI	InChI=1S/C28H35Cl2N5O4/c1-3-34(26(37)21-8-4-5-11-32-17-21)14-6-12-31-13-7-15-35-19-22(25(36)28(35)39)27(38)33(2)18-20-9-10-23(29)24(30)16-20/h4-5,8-11,16,31,36H,3,6-7,12-15,17-19H2,1-2H3
InChIKey	WALRITXWYSUPJD-UHFFFAOYSA-N
XLogP	3.39
TPSA	105.55 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide?

The IUPAC name of N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide (CID 142849038) is N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide.

What is the SMILES notation for N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide?

The canonical SMILES for N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide is CCN(CCCNCCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O)C(=O)C1=CC=CC=NC1.

What is the InChIKey of N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide?

The InChIKey is WALRITXWYSUPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O4/c1-3-34(26(37)21-8-4-5-11-32-17-21)14-6-12-31-13-7-15-35-19-22(25(36)28(35)39)27(38)33(2)18-20-9-10-23(29)24(30)16-20/h4-5,8-11,16,31,36H,3,6-7,12-15,17-19H2,1-2H3.

What are the key properties of N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide?

N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide has a molecular weight of 576.53 g/mol, XLogP of 3.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propylamino]propyl]-N-ethyl-2H-azepine-3-carboxamide is sourced from PubChem (CID 142849038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).