3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid

C23H28Cl2N4O3 — CID 166034014

IUPAC3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N
InChIInChI=1S/C23H28Cl2N4O3/c1-23(2,3)10-17-12-28(20(30)9-21(31)32)13-19(14-4-6-15(24)7-5-14)29(17)22-18(26)8-16(25)11-27-22/h4-8,11,17,19H,9-10,12-13,26H2,1-3H3,(H,31,32)/t17-,19-/m0/s1
InChIKeyDHNNFPMNWVKVKV-HKUYNNGSSA-N
MW479.41 g/mol
LogP4.64
Rot. Bonds5

About 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid

3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166034014) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid
PubChem CID166034014
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Name3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N
InChIInChI=1S/C23H28Cl2N4O3/c1-23(2,3)10-17-12-28(20(30)9-21(31)32)13-19(14-4-6-15(24)7-5-14)29(17)22-18(26)8-16(25)11-27-22/h4-8,11,17,19H,9-10,12-13,26H2,1-3H3,(H,31,32)/t17-,19-/m0/s1
InChIKeyDHNNFPMNWVKVKV-HKUYNNGSSA-N
XLogP4.64
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid (CID 166034014) is 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid is CC(C)(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N.
What is the InChIKey of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is DHNNFPMNWVKVKV-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-23(2,3)10-17-12-28(20(30)9-21(31)32)13-19(14-4-6-15(24)7-5-14)29(17)22-18(26)8-16(25)11-27-22/h4-8,11,17,19H,9-10,12-13,26H2,1-3H3,(H,31,32)/t17-,19-/m0/s1.
What are the key properties of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 479.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166034014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).