(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C21H29N3O5 — CID 11531502

IUPAC(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc3occc3c2)C[C@H]1C)[C@H](O)C(=O)NO
InChIInChI=1S/C21H29N3O5/c1-13(2)10-17(19(25)20(26)22-28)21(27)24-8-7-23(12-14(24)3)16-4-5-18-15(11-16)6-9-29-18/h4-6,9,11,13-14,17,19,25,28H,7-8,10,12H2,1-3H3,(H,22,26)/t14-,17+,19+/m1/s1
InChIKeySTUHNEZKKVVUNM-LJHODMEESA-N
MW403.48 g/mol
LogP2.00
Rot. Bonds6

About (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 11531502) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID11531502
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc3occc3c2)C[C@H]1C)[C@H](O)C(=O)NO
InChIInChI=1S/C21H29N3O5/c1-13(2)10-17(19(25)20(26)22-28)21(27)24-8-7-23(12-14(24)3)16-4-5-18-15(11-16)6-9-29-18/h4-6,9,11,13-14,17,19,25,28H,7-8,10,12H2,1-3H3,(H,22,26)/t14-,17+,19+/m1/s1
InChIKeySTUHNEZKKVVUNM-LJHODMEESA-N
XLogP2.00
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.00
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,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 11531502) is (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCN(c2ccc3occc3c2)C[C@H]1C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is STUHNEZKKVVUNM-LJHODMEESA-N. The full InChI is InChI=1S/C21H29N3O5/c1-13(2)10-17(19(25)20(26)22-28)21(27)24-8-7-23(12-14(24)3)16-4-5-18-15(11-16)6-9-29-18/h4-6,9,11,13-14,17,19,25,28H,7-8,10,12H2,1-3H3,(H,22,26)/t14-,17+,19+/m1/s1.
What are the key properties of (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 403.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 11531502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).