(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid

C28H40N4O5 — CID 10391699

IUPAC(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIInChI=1S/C28H40N4O5/c33-24(12-6-2-5-10-21-8-3-1-4-9-21)30-16-18-31(19-17-30)28(37)32-25(27(35)36)23(26(32)34)14-13-22-11-7-15-29-20-22/h1,3-4,8-9,22-23,25,29H,2,5-7,10-20H2,(H,35,36)/t22?,23-,25+/m1/s1
InChIKeyXVYFBYVSZOCXRJ-OMQKAAQBSA-N
MW512.65 g/mol
LogP2.75
Rot. Bonds10

About (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid

(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid (PubChem CID 10391699) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid
PubChem CID10391699
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Name(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIInChI=1S/C28H40N4O5/c33-24(12-6-2-5-10-21-8-3-1-4-9-21)30-16-18-31(19-17-30)28(37)32-25(27(35)36)23(26(32)34)14-13-22-11-7-15-29-20-22/h1,3-4,8-9,22-23,25,29H,2,5-7,10-20H2,(H,35,36)/t22?,23-,25+/m1/s1
InChIKeyXVYFBYVSZOCXRJ-OMQKAAQBSA-N
XLogP2.75
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid (CID 10391699) is (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1.
What is the InChIKey of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid?
The InChIKey is XVYFBYVSZOCXRJ-OMQKAAQBSA-N. The full InChI is InChI=1S/C28H40N4O5/c33-24(12-6-2-5-10-21-8-3-1-4-9-21)30-16-18-31(19-17-30)28(37)32-25(27(35)36)23(26(32)34)14-13-22-11-7-15-29-20-22/h1,3-4,8-9,22-23,25,29H,2,5-7,10-20H2,(H,35,36)/t22?,23-,25+/m1/s1.
What are the key properties of (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid?
(2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]-3-(2-piperidin-3-ylethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 10391699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).