3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

C27H34Cl2N4O3 — CID 44562414

IUPAC3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIInChI=1S/C27H34Cl2N4O3/c1-18(2)15-25(34)21-5-3-4-6-24(21)32-11-13-33(14-12-32)27(36)23(31-26(35)9-10-30)16-19-7-8-20(28)17-22(19)29/h3-8,17-18,23H,9-16,30H2,1-2H3,(H,31,35)/t23-/m1/s1
InChIKeyXMCIIUVWOCNDSA-HSZRJFAPSA-N
MW533.50 g/mol
LogP3.95
Rot. Bonds10

About 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 44562414) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID44562414
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIInChI=1S/C27H34Cl2N4O3/c1-18(2)15-25(34)21-5-3-4-6-24(21)32-11-13-33(14-12-32)27(36)23(31-26(35)9-10-30)16-19-7-8-20(28)17-22(19)29/h3-8,17-18,23H,9-16,30H2,1-2H3,(H,31,35)/t23-/m1/s1
InChIKeyXMCIIUVWOCNDSA-HSZRJFAPSA-N
XLogP3.95
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 44562414) is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1.
What is the InChIKey of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is XMCIIUVWOCNDSA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-18(2)15-25(34)21-5-3-4-6-24(21)32-11-13-33(14-12-32)27(36)23(31-26(35)9-10-30)16-19-7-8-20(28)17-22(19)29/h3-8,17-18,23H,9-16,30H2,1-2H3,(H,31,35)/t23-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 533.50 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-methylbutanoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 44562414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).