N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide

C38H36Cl4N4O4 — CID 68750348

IUPACN-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide
SMILESNC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1ccc(-c2ccccc2)cc1)C(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C38H36Cl4N4O4/c39-30-14-8-26(9-15-30)20-33(41)45(23-35(43)47)36(48)22-32-38(50)46(34(42)21-27-10-16-31(40)17-11-27)24-37(49)44(32)19-18-25-6-12-29(13-7-25)28-4-2-1-3-5-28/h1-17,32-34H,18-24H2,(H2,43,47)
InChIKeyRUQBLJDUIXPZIN-UHFFFAOYSA-N
MW754.54 g/mol
LogP6.56
Rot. Bonds14

About N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide

N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide (PubChem CID 68750348) has the molecular formula C38H36Cl4N4O4 and a molecular weight of 754.54 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide
PubChem CID68750348
Molecular FormulaC38H36Cl4N4O4
Molecular Weight754.54 g/mol
Exact Mass752.15
IUPAC NameN-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide
SMILESNC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1ccc(-c2ccccc2)cc1)C(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C38H36Cl4N4O4/c39-30-14-8-26(9-15-30)20-33(41)45(23-35(43)47)36(48)22-32-38(50)46(34(42)21-27-10-16-31(40)17-11-27)24-37(49)44(32)19-18-25-6-12-29(13-7-25)28-4-2-1-3-5-28/h1-17,32-34H,18-24H2,(H2,43,47)
InChIKeyRUQBLJDUIXPZIN-UHFFFAOYSA-N
XLogP6.56
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.54
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide (CID 68750348) is N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide is NC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1ccc(-c2ccccc2)cc1)C(Cl)Cc1ccc(Cl)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide?
The InChIKey is RUQBLJDUIXPZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36Cl4N4O4/c39-30-14-8-26(9-15-30)20-33(41)45(23-35(43)47)36(48)22-32-38(50)46(34(42)21-27-10-16-31(40)17-11-27)24-37(49)44(32)19-18-25-6-12-29(13-7-25)28-4-2-1-3-5-28/h1-17,32-34H,18-24H2,(H2,43,47).
What are the key properties of N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide?
N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide has a molecular weight of 754.54 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[1-chloro-2-(4-chlorophenyl)ethyl]-2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-[2-(4-phenylphenyl)ethyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 68750348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).