[4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid

C22H27N3O5S2 — CID 175798069

About [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid

[4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid (PubChem CID 175798069) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid
• PubChem CID: 175798069
• Molecular Formula: C22H27N3O5S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.14
• IUPAC Name: [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid
• SMILES: C[C@H](CN(C(=O)O)c1ccc(CO)cc1)C1(SSc2ccc([N+](=O)[O-])cn2)CCCCC1
• InChI: InChI=1S/C22H27N3O5S2/c1-16(14-24(21(27)28)18-7-5-17(15-26)6-8-18)22(11-3-2-4-12-22)32-31-20-10-9-19(13-23-20)25(29)30/h5-10,13,16,26H,2-4,11-12,14-15H2,1H3,(H,27,28)/t16-/m1/s1
• InChIKey: QJGTXPUSFFOBPH-MRXNPFEDSA-N
• XLogP: 5.75
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid?

The IUPAC name of [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid (CID 175798069) is [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid.

What is the SMILES notation for [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid?

The canonical SMILES for [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid is C[C@H](CN(C(=O)O)c1ccc(CO)cc1)C1(SSc2ccc([N+](=O)[O-])cn2)CCCCC1.

What is the InChIKey of [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid?

The InChIKey is QJGTXPUSFFOBPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-16(14-24(21(27)28)18-7-5-17(15-26)6-8-18)22(11-3-2-4-12-22)32-31-20-10-9-19(13-23-20)25(29)30/h5-10,13,16,26H,2-4,11-12,14-15H2,1H3,(H,27,28)/t16-/m1/s1.

What are the key properties of [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid?

[4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid has a molecular weight of 477.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)phenyl]-[(2R)-2-[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]propyl]carbamic acid is sourced from PubChem (CID 175798069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).