(6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one

C28H37Cl2N3O2 — CID 143726514

IUPAC(6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(CCc2ccc(C)c(Cl)c2)[C@H](C)CN1C(=O)C(N)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C28H37Cl2N3O2/c1-5-6-7-26-28(35)32(13-12-21-10-8-18(2)23(29)14-21)20(4)17-33(26)27(34)25(31)16-22-11-9-19(3)24(30)15-22/h8-11,14-15,20,25-26H,5-7,12-13,16-17,31H2,1-4H3/t20-,25?,26?/m1/s1
InChIKeyFYWMBNGJPBNZNO-LSCLNCKRSA-N
MW518.53 g/mol
LogP5.34
Rot. Bonds9

About (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one

(6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one (PubChem CID 143726514) has the molecular formula C28H37Cl2N3O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one.

Molecular Properties

Compound Name(6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one
PubChem CID143726514
Molecular FormulaC28H37Cl2N3O2
Molecular Weight518.53 g/mol
Exact Mass517.23
IUPAC Name(6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one
SMILESCCCCC1C(=O)N(CCc2ccc(C)c(Cl)c2)[C@H](C)CN1C(=O)C(N)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C28H37Cl2N3O2/c1-5-6-7-26-28(35)32(13-12-21-10-8-18(2)23(29)14-21)20(4)17-33(26)27(34)25(31)16-22-11-9-19(3)24(30)15-22/h8-11,14-15,20,25-26H,5-7,12-13,16-17,31H2,1-4H3/t20-,25?,26?/m1/s1
InChIKeyFYWMBNGJPBNZNO-LSCLNCKRSA-N
XLogP5.34
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one?
The IUPAC name of (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one (CID 143726514) is (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one.
What is the SMILES notation for (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one?
The canonical SMILES for (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one is CCCCC1C(=O)N(CCc2ccc(C)c(Cl)c2)[C@H](C)CN1C(=O)C(N)Cc1ccc(C)c(Cl)c1.
What is the InChIKey of (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one?
The InChIKey is FYWMBNGJPBNZNO-LSCLNCKRSA-N. The full InChI is InChI=1S/C28H37Cl2N3O2/c1-5-6-7-26-28(35)32(13-12-21-10-8-18(2)23(29)14-21)20(4)17-33(26)27(34)25(31)16-22-11-9-19(3)24(30)15-22/h8-11,14-15,20,25-26H,5-7,12-13,16-17,31H2,1-4H3/t20-,25?,26?/m1/s1.
What are the key properties of (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one?
(6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one has a molecular weight of 518.53 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[2-amino-3-(3-chloro-4-methylphenyl)propanoyl]-3-butyl-1-[2-(3-chloro-4-methylphenyl)ethyl]-6-methylpiperazin-2-one is sourced from PubChem (CID 143726514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).