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

C24H28Cl2N4O3 — CID 166034039

IUPAC3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESNc1cc(Cl)cnc1N1[C@@H](CC2CCCC2)CN(C(=O)CC(=O)O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N4O3/c25-17-7-5-16(6-8-17)21-14-29(22(31)11-23(32)33)13-19(9-15-3-1-2-4-15)30(21)24-20(27)10-18(26)12-28-24/h5-8,10,12,15,19,21H,1-4,9,11,13-14,27H2,(H,32,33)/t19-,21-/m0/s1
InChIKeyQPJGRJUFWMMHTA-FPOVZHCZSA-N
MW491.42 g/mol
LogP4.78
Rot. Bonds6

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

3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166034039) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid
PubChem CID166034039
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC Name3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESNc1cc(Cl)cnc1N1[C@@H](CC2CCCC2)CN(C(=O)CC(=O)O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H28Cl2N4O3/c25-17-7-5-16(6-8-17)21-14-29(22(31)11-23(32)33)13-19(9-15-3-1-2-4-15)30(21)24-20(27)10-18(26)12-28-24/h5-8,10,12,15,19,21H,1-4,9,11,13-14,27H2,(H,32,33)/t19-,21-/m0/s1
InChIKeyQPJGRJUFWMMHTA-FPOVZHCZSA-N
XLogP4.78
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.78
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-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid (CID 166034039) is 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)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-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid is Nc1cc(Cl)cnc1N1[C@@H](CC2CCCC2)CN(C(=O)CC(=O)O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is QPJGRJUFWMMHTA-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H28Cl2N4O3/c25-17-7-5-16(6-8-17)21-14-29(22(31)11-23(32)33)13-19(9-15-3-1-2-4-15)30(21)24-20(27)10-18(26)12-28-24/h5-8,10,12,15,19,21H,1-4,9,11,13-14,27H2,(H,32,33)/t19-,21-/m0/s1.
What are the key properties of 3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 491.42 g/mol, XLogP of 4.78, 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-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166034039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).