(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

C27H37N3O5 — CID 11569264

IUPAC(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(C)C[C@@H]2Cc2ccccc2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C27H37N3O5/c1-3-35-23-14-12-20(13-15-23)10-7-11-24(25(31)26(32)28-34)27(33)30-17-16-29(2)19-22(30)18-21-8-5-4-6-9-21/h4-6,8-9,12-15,22,24-25,31,34H,3,7,10-11,16-19H2,1-2H3,(H,28,32)/t22-,24+,25-/m0/s1
InChIKeyRWOSCSMZLYHOBV-CAOCKLPOSA-N
MW483.61 g/mol
LogP2.28
Rot. Bonds11

About (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (PubChem CID 11569264) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
PubChem CID11569264
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(C)C[C@@H]2Cc2ccccc2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C27H37N3O5/c1-3-35-23-14-12-20(13-15-23)10-7-11-24(25(31)26(32)28-34)27(33)30-17-16-29(2)19-22(30)18-21-8-5-4-6-9-21/h4-6,8-9,12-15,22,24-25,31,34H,3,7,10-11,16-19H2,1-2H3,(H,28,32)/t22-,24+,25-/m0/s1
InChIKeyRWOSCSMZLYHOBV-CAOCKLPOSA-N
XLogP2.28
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The IUPAC name of (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (CID 11569264) is (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.
What is the SMILES notation for (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The canonical SMILES for (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(C)C[C@@H]2Cc2ccccc2)[C@H](O)C(=O)NO)cc1.
What is the InChIKey of (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The InChIKey is RWOSCSMZLYHOBV-CAOCKLPOSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-35-23-14-12-20(13-15-23)10-7-11-24(25(31)26(32)28-34)27(33)30-17-16-29(2)19-22(30)18-21-8-5-4-6-9-21/h4-6,8-9,12-15,22,24-25,31,34H,3,7,10-11,16-19H2,1-2H3,(H,28,32)/t22-,24+,25-/m0/s1.
What are the key properties of (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide has a molecular weight of 483.61 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is sourced from PubChem (CID 11569264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).