(5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide

C21H28N2O5 — CID 21345614

IUPAC(5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide
SMILESCC(O)(CC[C@H](C[C@@H](O)CCc1ccc2ccccc2c1)C(=O)NO)C(N)=O
InChIInChI=1S/C21H28N2O5/c1-21(27,20(22)26)11-10-17(19(25)23-28)13-18(24)9-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-6,8,12,17-18,24,27-28H,7,9-11,13H2,1H3,(H2,22,26)(H,23,25)/t17-,18+,21?/m1/s1
InChIKeyAAFZNDNZWBYIKG-IZKAZRHKSA-N
MW388.46 g/mol
LogP1.66
Rot. Bonds10

About (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide

(5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide (PubChem CID 21345614) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide.

Molecular Properties

Compound Name(5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide
PubChem CID21345614
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide
SMILESCC(O)(CC[C@H](C[C@@H](O)CCc1ccc2ccccc2c1)C(=O)NO)C(N)=O
InChIInChI=1S/C21H28N2O5/c1-21(27,20(22)26)11-10-17(19(25)23-28)13-18(24)9-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-6,8,12,17-18,24,27-28H,7,9-11,13H2,1H3,(H2,22,26)(H,23,25)/t17-,18+,21?/m1/s1
InChIKeyAAFZNDNZWBYIKG-IZKAZRHKSA-N
XLogP1.66
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

(5R)-2-hydroxy-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methylhexanediamide
CID 21345551
(5R,7S)-2,7-dihydroxy-2-methyl-9-phenyl-5-sulfamoylnonanamide
CID 20577858
2-fluoro-5-[2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-2-methylhexanediamide
CID 22452343
(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(2-thiophen-2-ylethyl)hexanediamide
CID 21345602
2-amino-N-(2-naphthalen-2-ylethyl)propanamide
CID 115152538
4,4-difluoro-N,3-dihydroxy-3-methyl-2-[2-(6-phenylnaphthalen-2-yl)ethyl]butanamide
CID 162056804
6-[3-(1-amino-2-hydroxy-1-oxopropan-2-yl)phenyl]-2-cyclohexyl-N,4-dihydroxyhexanamide
CID 22452451
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
2,2-difluoro-4-naphthalen-2-ylbutanoic acid;ethane
CID 144811646
(2R)-4-naphthalen-2-ylbutan-2-amine
CID 131577314
2-(3-iodobutyl)naphthalene
CID 162353144
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401

Frequently Asked Questions

What is the IUPAC name of (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide?
The IUPAC name of (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide (CID 21345614) is (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide.
What is the SMILES notation for (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide?
The canonical SMILES for (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide is CC(O)(CC[C@H](C[C@@H](O)CCc1ccc2ccccc2c1)C(=O)NO)C(N)=O.
What is the InChIKey of (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide?
The InChIKey is AAFZNDNZWBYIKG-IZKAZRHKSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(27,20(22)26)11-10-17(19(25)23-28)13-18(24)9-7-14-6-8-15-4-2-3-5-16(15)12-14/h2-6,8,12,17-18,24,27-28H,7,9-11,13H2,1H3,(H2,22,26)(H,23,25)/t17-,18+,21?/m1/s1.
What are the key properties of (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide?
(5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide has a molecular weight of 388.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N',2-dihydroxy-5-[(2S)-2-hydroxy-4-naphthalen-2-ylbutyl]-2-methylhexanediamide is sourced from PubChem (CID 21345614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).