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

C22H26Cl2N4O3 — CID 166034001

IUPAC3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N
InChIInChI=1S/C22H26Cl2N4O3/c1-13(2)7-17-11-27(20(29)9-21(30)31)12-19(14-3-5-15(23)6-4-14)28(17)22-18(25)8-16(24)10-26-22/h3-6,8,10,13,17,19H,7,9,11-12,25H2,1-2H3,(H,30,31)/t17-,19-/m0/s1
InChIKeyBCURZNRLBFGNAN-HKUYNNGSSA-N
MW465.38 g/mol
LogP4.25
Rot. Bonds6

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

3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166034001) has the molecular formula C22H26Cl2N4O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
PubChem CID166034001
Molecular FormulaC22H26Cl2N4O3
Molecular Weight465.38 g/mol
Exact Mass464.14
IUPAC Name3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESCC(C)C[C@H]1CN(C(=O)CC(=O)O)C[C@@H](c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N
InChIInChI=1S/C22H26Cl2N4O3/c1-13(2)7-17-11-27(20(29)9-21(30)31)12-19(14-3-5-15(23)6-4-14)28(17)22-18(25)8-16(24)10-26-22/h3-6,8,10,13,17,19H,7,9,11-12,25H2,1-2H3,(H,30,31)/t17-,19-/m0/s1
InChIKeyBCURZNRLBFGNAN-HKUYNNGSSA-N
XLogP4.25
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.25
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-methylpropyl)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-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid (CID 166034001) is 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)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-methylpropyl)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-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid is CC(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-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is BCURZNRLBFGNAN-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3/c1-13(2)7-17-11-27(20(29)9-21(30)31)12-19(14-3-5-15(23)6-4-14)28(17)22-18(25)8-16(24)10-26-22/h3-6,8,10,13,17,19H,7,9,11-12,25H2,1-2H3,(H,30,31)/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-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 465.38 g/mol, XLogP of 4.25, 6 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-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166034001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).