[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid

C25H35N3O6 — CID 87349220

IUPAC[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid
SMILESO=C(NO)[C@H]1CC(CN(C(=O)O)C2CCOCC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C25H35N3O6/c29-23(26-33)22-14-17(15-28(25(31)32)20-9-12-34-13-10-20)6-7-21(22)24(30)27-11-8-19(16-27)18-4-2-1-3-5-18/h1-5,17,19-22,33H,6-16H2,(H,26,29)(H,31,32)/t17?,19-,21-,22-/m0/s1
InChIKeyNLROAVUVTXDMFR-OTJOGNACSA-N
MW473.57 g/mol
LogP2.70
Rot. Bonds6

About [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid

[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid (PubChem CID 87349220) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid
PubChem CID87349220
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid
SMILESO=C(NO)[C@H]1CC(CN(C(=O)O)C2CCOCC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C25H35N3O6/c29-23(26-33)22-14-17(15-28(25(31)32)20-9-12-34-13-10-20)6-7-21(22)24(30)27-11-8-19(16-27)18-4-2-1-3-5-18/h1-5,17,19-22,33H,6-16H2,(H,26,29)(H,31,32)/t17?,19-,21-,22-/m0/s1
InChIKeyNLROAVUVTXDMFR-OTJOGNACSA-N
XLogP2.70
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.70
H-Bond Donors ≤ 53
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 [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid?
The IUPAC name of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid (CID 87349220) is [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid.
What is the SMILES notation for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid?
The canonical SMILES for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid is O=C(NO)[C@H]1CC(CN(C(=O)O)C2CCOCC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid?
The InChIKey is NLROAVUVTXDMFR-OTJOGNACSA-N. The full InChI is InChI=1S/C25H35N3O6/c29-23(26-33)22-14-17(15-28(25(31)32)20-9-12-34-13-10-20)6-7-21(22)24(30)27-11-8-19(16-27)18-4-2-1-3-5-18/h1-5,17,19-22,33H,6-16H2,(H,26,29)(H,31,32)/t17?,19-,21-,22-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid?
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid has a molecular weight of 473.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxan-4-yl)carbamic acid is sourced from PubChem (CID 87349220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).