(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride

C28H39Cl3N4O2 — CID 166626160

IUPAC(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N(CCN)CC1=O.Cl
InChIInChI=1S/C28H38Cl2N4O2.ClH/c1-20(2)16-26(28(36)32-18-22-9-11-24(29)25(30)17-22)34-14-12-23(33(15-13-31)19-27(34)35)10-8-21-6-4-3-5-7-21;/h3-7,9,11,17,20,23,26H,8,10,12-16,18-19,31H2,1-2H3,(H,32,36);1H/t23?,26-;/m1./s1
InChIKeyDVEYIWJABOPUGT-LEPAHFLUSA-N
MW570.01 g/mol
LogP4.94
Rot. Bonds11

About (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride

(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride (PubChem CID 166626160) has the molecular formula C28H39Cl3N4O2 and a molecular weight of 570.01 g/mol. Its IUPAC name is (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
PubChem CID166626160
Molecular FormulaC28H39Cl3N4O2
Molecular Weight570.01 g/mol
Exact Mass568.21
IUPAC Name(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N(CCN)CC1=O.Cl
InChIInChI=1S/C28H38Cl2N4O2.ClH/c1-20(2)16-26(28(36)32-18-22-9-11-24(29)25(30)17-22)34-14-12-23(33(15-13-31)19-27(34)35)10-8-21-6-4-3-5-7-21;/h3-7,9,11,17,20,23,26H,8,10,12-16,18-19,31H2,1-2H3,(H,32,36);1H/t23?,26-;/m1./s1
InChIKeyDVEYIWJABOPUGT-LEPAHFLUSA-N
XLogP4.94
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.01
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride 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 (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride (CID 166626160) is (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N(CCN)CC1=O.Cl.
What is the InChIKey of (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride?
The InChIKey is DVEYIWJABOPUGT-LEPAHFLUSA-N. The full InChI is InChI=1S/C28H38Cl2N4O2.ClH/c1-20(2)16-26(28(36)32-18-22-9-11-24(29)25(30)17-22)34-14-12-23(33(15-13-31)19-27(34)35)10-8-21-6-4-3-5-7-21;/h3-7,9,11,17,20,23,26H,8,10,12-16,18-19,31H2,1-2H3,(H,32,36);1H/t23?,26-;/m1./s1.
What are the key properties of (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride?
(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride has a molecular weight of 570.01 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 166626160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).