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

C25H35N3O6 — CID 87349219

IUPAC[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid
SMILESO=C(O)NC(C1CCOCC1)C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C25H35N3O6/c29-23(27-33)21-14-18(22(26-25(31)32)17-9-12-34-13-10-17)6-7-20(21)24(30)28-11-8-19(15-28)16-4-2-1-3-5-16/h1-5,17-22,26,33H,6-15H2,(H,27,29)(H,31,32)/t18?,19-,20-,21-,22?/m0/s1
InChIKeyMCRQRAHUKLNNJP-GNOAVMNFSA-N
MW473.57 g/mol
LogP2.60
Rot. Bonds6

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

[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid (PubChem CID 87349219) 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]-(oxan-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid
PubChem CID87349219
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid
SMILESO=C(O)NC(C1CCOCC1)C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C25H35N3O6/c29-23(27-33)21-14-18(22(26-25(31)32)17-9-12-34-13-10-17)6-7-20(21)24(30)28-11-8-19(15-28)16-4-2-1-3-5-16/h1-5,17-22,26,33H,6-15H2,(H,27,29)(H,31,32)/t18?,19-,20-,21-,22?/m0/s1
InChIKeyMCRQRAHUKLNNJP-GNOAVMNFSA-N
XLogP2.60
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.60
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid?
The IUPAC name of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid (CID 87349219) is [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid.
What is the SMILES notation for [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid?
The canonical SMILES for [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid is O=C(O)NC(C1CCOCC1)C1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1.
What is the InChIKey of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid?
The InChIKey is MCRQRAHUKLNNJP-GNOAVMNFSA-N. The full InChI is InChI=1S/C25H35N3O6/c29-23(27-33)21-14-18(22(26-25(31)32)17-9-12-34-13-10-17)6-7-20(21)24(30)28-11-8-19(15-28)16-4-2-1-3-5-16/h1-5,17-22,26,33H,6-15H2,(H,27,29)(H,31,32)/t18?,19-,20-,21-,22?/m0/s1.
What are the key properties of [[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid?
[[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]-(oxan-4-yl)methyl]carbamic acid has a molecular weight of 473.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 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]-(oxan-4-yl)methyl]carbamic acid is sourced from PubChem (CID 87349219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).