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

C28H38Cl2N4O2 — CID 155185780

IUPAC(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N(CCN)CC1=O
InChIInChI=1S/C28H38Cl2N4O2/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)/t23?,26-/m1/s1
InChIKeyWWDDGWKWTZRKPC-ANWICMFUSA-N
MW533.54 g/mol
LogP4.52
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

(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide (PubChem CID 155185780) has the molecular formula C28H38Cl2N4O2 and a molecular weight of 533.54 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.

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
PubChem CID155185780
Molecular FormulaC28H38Cl2N4O2
Molecular Weight533.54 g/mol
Exact Mass532.24
IUPAC Name(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N(CCN)CC1=O
InChIInChI=1S/C28H38Cl2N4O2/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)/t23?,26-/m1/s1
InChIKeyWWDDGWKWTZRKPC-ANWICMFUSA-N
XLogP4.52
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
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 (CID 155185780) is (2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide.
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?
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 is CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N(CCN)CC1=O.
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?
The InChIKey is WWDDGWKWTZRKPC-ANWICMFUSA-N. The full InChI is InChI=1S/C28H38Cl2N4O2/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)/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?
(2R)-2-[4-(2-aminoethyl)-2-oxo-5-(2-phenylethyl)-1,4-diazepan-1-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide has a molecular weight of 533.54 g/mol, XLogP of 4.52, 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 is sourced from PubChem (CID 155185780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).