(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid

C24H31N3O4 — CID 67332579

IUPAC(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(-c3ccccc3)cn2)C[C@H]1C)[C@H](O)C(=O)O
InChIInChI=1S/C24H31N3O4/c1-16(2)13-20(22(28)24(30)31)23(29)27-12-11-26(15-17(27)3)21-10-9-19(14-25-21)18-7-5-4-6-8-18/h4-10,14,16-17,20,22,28H,11-13,15H2,1-3H3,(H,30,31)/t17-,20+,22+/m1/s1
InChIKeyNZBFFUUWFWCXOH-AGHHOFFYSA-N
MW425.53 g/mol
LogP2.89
Rot. Bonds7

About (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid

(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid (PubChem CID 67332579) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid
PubChem CID67332579
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(-c3ccccc3)cn2)C[C@H]1C)[C@H](O)C(=O)O
InChIInChI=1S/C24H31N3O4/c1-16(2)13-20(22(28)24(30)31)23(29)27-12-11-26(15-17(27)3)21-10-9-19(14-25-21)18-7-5-4-6-8-18/h4-10,14,16-17,20,22,28H,11-13,15H2,1-3H3,(H,30,31)/t17-,20+,22+/m1/s1
InChIKeyNZBFFUUWFWCXOH-AGHHOFFYSA-N
XLogP2.89
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid (CID 67332579) is (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid is CC(C)C[C@H](C(=O)N1CCN(c2ccc(-c3ccccc3)cn2)C[C@H]1C)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid?
The InChIKey is NZBFFUUWFWCXOH-AGHHOFFYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16(2)13-20(22(28)24(30)31)23(29)27-12-11-26(15-17(27)3)21-10-9-19(14-25-21)18-7-5-4-6-8-18/h4-10,14,16-17,20,22,28H,11-13,15H2,1-3H3,(H,30,31)/t17-,20+,22+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid?
(2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid has a molecular weight of 425.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-5-methyl-3-[(2R)-2-methyl-4-(5-phenyl-2-pyridinyl)piperazine-1-carbonyl]hexanoic acid is sourced from PubChem (CID 67332579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).