(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide

C24H33N3O5 — CID 11597435

IUPAC(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide
SMILESCOc1ccc2cc(N3CCN(C(=O)[C@@H](CC(C)C)[C@H](O)C(=O)NO)[C@H](C)C3)ccc2c1
InChIInChI=1S/C24H33N3O5/c1-15(2)11-21(22(28)23(29)25-31)24(30)27-10-9-26(14-16(27)3)19-7-5-18-13-20(32-4)8-6-17(18)12-19/h5-8,12-13,15-16,21-22,28,31H,9-11,14H2,1-4H3,(H,25,29)/t16-,21+,22+/m1/s1
InChIKeyRSWIVOYKKFQUPX-XGRCMKMKSA-N
MW443.54 g/mol
LogP2.41
Rot. Bonds7

About (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide

(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide (PubChem CID 11597435) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide
PubChem CID11597435
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide
SMILESCOc1ccc2cc(N3CCN(C(=O)[C@@H](CC(C)C)[C@H](O)C(=O)NO)[C@H](C)C3)ccc2c1
InChIInChI=1S/C24H33N3O5/c1-15(2)11-21(22(28)23(29)25-31)24(30)27-10-9-26(14-16(27)3)19-7-5-18-13-20(32-4)8-6-17(18)12-19/h5-8,12-13,15-16,21-22,28,31H,9-11,14H2,1-4H3,(H,25,29)/t16-,21+,22+/m1/s1
InChIKeyRSWIVOYKKFQUPX-XGRCMKMKSA-N
XLogP2.41
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.41
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)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide?
The IUPAC name of (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide (CID 11597435) is (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide?
The canonical SMILES for (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide is COc1ccc2cc(N3CCN(C(=O)[C@@H](CC(C)C)[C@H](O)C(=O)NO)[C@H](C)C3)ccc2c1.
What is the InChIKey of (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide?
The InChIKey is RSWIVOYKKFQUPX-XGRCMKMKSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-15(2)11-21(22(28)23(29)25-31)24(30)27-10-9-26(14-16(27)3)19-7-5-18-13-20(32-4)8-6-17(18)12-19/h5-8,12-13,15-16,21-22,28,31H,9-11,14H2,1-4H3,(H,25,29)/t16-,21+,22+/m1/s1.
What are the key properties of (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide?
(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide has a molecular weight of 443.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide is sourced from PubChem (CID 11597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).