N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide

C28H28Cl2N4O3 — CID 67125969

IUPACN-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C28H28Cl2N4O3/c1-17-3-12-23(18(2)15-17)27(36)32-25(19-4-8-21(29)9-5-19)26(20-6-10-22(30)11-7-20)33-28(37)34-14-13-31-24(35)16-34/h3-12,15,25-26H,13-14,16H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26+/m0/s1
InChIKeyAEOWMAQEVHKCKL-IZZNHLLZSA-N
MW539.46 g/mol
LogP4.96
Rot. Bonds6

About N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide

N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 67125969) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide
PubChem CID67125969
Molecular FormulaC28H28Cl2N4O3
Molecular Weight539.46 g/mol
Exact Mass538.15
IUPAC NameN-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C28H28Cl2N4O3/c1-17-3-12-23(18(2)15-17)27(36)32-25(19-4-8-21(29)9-5-19)26(20-6-10-22(30)11-7-20)33-28(37)34-14-13-31-24(35)16-34/h3-12,15,25-26H,13-14,16H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26+/m0/s1
InChIKeyAEOWMAQEVHKCKL-IZZNHLLZSA-N
XLogP4.96
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]ethyl]carbamate
CID 118548239
N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[[hydroxy-(4-methoxy-2-propan-2-yloxyphenyl)methyl]amino]ethyl]-3-oxopiperazine-1-carboxamide
CID 134565923
N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-oxopiperazine-1-carboxamide
CID 75436709
tert-butyl N-[(1S,2R)-2-(4-chlorophenyl)-2-[(3-oxopiperazine-1-carbonyl)amino]-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 118548166
N-[(1R)-2-methyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-oxopiperazine-1-carboxamide
CID 126448321
2,4-dichloro-N-[4-methyl-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]benzamide
CID 42910019
N-(4-methyl-2-pyridinyl)-3-oxopiperazine-1-carboxamide
CID 75454935
4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935
4-(2-amino-5-methylbenzoyl)piperazin-2-one
CID 62510710
4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
CID 158029999
2-[(3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 61181300
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide (CID 67125969) is N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide is Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is AEOWMAQEVHKCKL-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-17-3-12-23(18(2)15-17)27(36)32-25(19-4-8-21(29)9-5-19)26(20-6-10-22(30)11-7-20)33-28(37)34-14-13-31-24(35)16-34/h3-12,15,25-26H,13-14,16H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26+/m0/s1.
What are the key properties of N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide?
N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 539.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-[(2,4-dimethylbenzoyl)amino]ethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 67125969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).