(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide

C20H32N2O4 — CID 87616266

IUPAC(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide
SMILESCC1CC(C)CC(O)([C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)C(=O)NO)C1
InChIInChI=1S/C20H32N2O4/c1-13-8-14(2)12-20(25,11-13)16(19(24)22-26)10-18(23)17(21)9-15-6-4-3-5-7-15/h3-7,13-14,16-18,23,25-26H,8-12,21H2,1-2H3,(H,22,24)/t13?,14?,16-,17+,18+,20?/m1/s1
InChIKeyAZOSRZRDGUGHEZ-WSTISNGDSA-N
MW364.49 g/mol
LogP1.62
Rot. Bonds7

About (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide

(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide (PubChem CID 87616266) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide
PubChem CID87616266
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide
SMILESCC1CC(C)CC(O)([C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)C(=O)NO)C1
InChIInChI=1S/C20H32N2O4/c1-13-8-14(2)12-20(25,11-13)16(19(24)22-26)10-18(23)17(21)9-15-6-4-3-5-7-15/h3-7,13-14,16-18,23,25-26H,8-12,21H2,1-2H3,(H,22,24)/t13?,14?,16-,17+,18+,20?/m1/s1
InChIKeyAZOSRZRDGUGHEZ-WSTISNGDSA-N
XLogP1.62
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.62
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

(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide
CID 87616550
5-amino-6-(3-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87616017
5-amino-6-(2-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87617301
(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide
CID 68897246
2-amino-N-(3,5-dimethylcyclohexyl)-3-phenylpropanamide
CID 64732718
(4S,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-N-methyl-6-phenylhexanamide
CID 57148272
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
2-(2-amino-1-hydroxy-3-phenylpropyl)cyclopropane-1-carboxylic acid
CID 70065894
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
(2S)-2-amino-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 14837100
(2R,4S,5S)-5-amino-N-(3,3-dimethylbutyl)-4-hydroxy-2-methyl-6-phenylhexanamide
CID 68890142

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide (CID 87616266) is (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide is CC1CC(C)CC(O)([C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)C(=O)NO)C1.
What is the InChIKey of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide?
The InChIKey is AZOSRZRDGUGHEZ-WSTISNGDSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-13-8-14(2)12-20(25,11-13)16(19(24)22-26)10-18(23)17(21)9-15-6-4-3-5-7-15/h3-7,13-14,16-18,23,25-26H,8-12,21H2,1-2H3,(H,22,24)/t13?,14?,16-,17+,18+,20?/m1/s1.
What are the key properties of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide?
(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide has a molecular weight of 364.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide is sourced from PubChem (CID 87616266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).