(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide

C21H32N2O4 — CID 87616550

IUPAC(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide
SMILESN[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1(O)C2CCCC1CCC2
InChIInChI=1S/C21H32N2O4/c22-18(12-14-6-2-1-3-7-14)19(24)13-17(20(25)23-27)21(26)15-8-4-9-16(21)11-5-10-15/h1-3,6-7,15-19,24,26-27H,4-5,8-13,22H2,(H,23,25)/t15?,16?,17?,18-,19-,21?/m0/s1
InChIKeyUIQVPXNRBAUVDV-VQIYKNCMSA-N
MW376.50 g/mol
LogP1.76
Rot. Bonds7

About (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide

(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide (PubChem CID 87616550) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide
PubChem CID87616550
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide
SMILESN[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1(O)C2CCCC1CCC2
InChIInChI=1S/C21H32N2O4/c22-18(12-14-6-2-1-3-7-14)19(24)13-17(20(25)23-27)21(26)15-8-4-9-16(21)11-5-10-15/h1-3,6-7,15-19,24,26-27H,4-5,8-13,22H2,(H,23,25)/t15?,16?,17?,18-,19-,21?/m0/s1
InChIKeyUIQVPXNRBAUVDV-VQIYKNCMSA-N
XLogP1.76
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.76
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'}

Analyze (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide
CID 87616266
5-amino-6-(2-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87617301
5-amino-6-(3-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87616017
(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide
CID 68897246
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(4S,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-N-methyl-6-phenylhexanamide
CID 57148272
(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide
CID 61248190
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-N-cyclohexylpropanamide
CID 69359753
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide (CID 87616550) is (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide is N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1(O)C2CCCC1CCC2.
What is the InChIKey of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide?
The InChIKey is UIQVPXNRBAUVDV-VQIYKNCMSA-N. The full InChI is InChI=1S/C21H32N2O4/c22-18(12-14-6-2-1-3-7-14)19(24)13-17(20(25)23-27)21(26)15-8-4-9-16(21)11-5-10-15/h1-3,6-7,15-19,24,26-27H,4-5,8-13,22H2,(H,23,25)/t15?,16?,17?,18-,19-,21?/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide?
(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide has a molecular weight of 376.50 g/mol, XLogP of 1.76, 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-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide is sourced from PubChem (CID 87616550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).