[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate

C21H23N3O6S2 — CID 129062064

IUPAC[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(NC(=O)OCC2(SSc3ccc([N+](=O)[O-])cn3)CCCCC2)cc1
InChIInChI=1S/C21H23N3O6S2/c25-15-29-13-16-4-6-17(7-5-16)23-20(26)30-14-21(10-2-1-3-11-21)32-31-19-9-8-18(12-22-19)24(27)28/h4-9,12,15H,1-3,10-11,13-14H2,(H,23,26)/i15D
InChIKeyQZEUDMWUBLLOPD-RWFJLFJASA-N
MW478.57 g/mol
LogP5.35
Rot. Bonds9

About [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate

[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate (PubChem CID 129062064) has the molecular formula C21H23N3O6S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate.

Molecular Properties

Compound Name[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate
PubChem CID129062064
Molecular FormulaC21H23N3O6S2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate
SMILES[2H]C(=O)OCc1ccc(NC(=O)OCC2(SSc3ccc([N+](=O)[O-])cn3)CCCCC2)cc1
InChIInChI=1S/C21H23N3O6S2/c25-15-29-13-16-4-6-17(7-5-16)23-20(26)30-14-21(10-2-1-3-11-21)32-31-19-9-8-18(12-22-19)24(27)28/h4-9,12,15H,1-3,10-11,13-14H2,(H,23,26)/i15D
InChIKeyQZEUDMWUBLLOPD-RWFJLFJASA-N
XLogP5.35
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate?
The IUPAC name of [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate (CID 129062064) is [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate.
What is the SMILES notation for [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate?
The canonical SMILES for [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate is [2H]C(=O)OCc1ccc(NC(=O)OCC2(SSc3ccc([N+](=O)[O-])cn3)CCCCC2)cc1.
What is the InChIKey of [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate?
The InChIKey is QZEUDMWUBLLOPD-RWFJLFJASA-N. The full InChI is InChI=1S/C21H23N3O6S2/c25-15-29-13-16-4-6-17(7-5-16)23-20(26)30-14-21(10-2-1-3-11-21)32-31-19-9-8-18(12-22-19)24(27)28/h4-9,12,15H,1-3,10-11,13-14H2,(H,23,26)/i15D.
What are the key properties of [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate?
[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate has a molecular weight of 478.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate is sourced from PubChem (CID 129062064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).