5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol

C19H35N7O5 — CID 15185999

IUPAC5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol
SMILESC/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H35N7O5/c1-13(23-28)18(3,4)21-10-15(11-22-19(5,6)14(2)24-29)9-16(27)12-25-8-7-20-17(25)26(30)31/h7-8,15-16,21-22,27-29H,9-12H2,1-6H3/b23-13+,24-14+
InChIKeyFCEPLXDPJMTVIM-RNIAWFEPSA-N
MW441.53 g/mol
LogP1.60
Rot. Bonds13

About 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol

5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol (PubChem CID 15185999) has the molecular formula C19H35N7O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol.

Molecular Properties

Compound Name5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol
PubChem CID15185999
Molecular FormulaC19H35N7O5
Molecular Weight441.53 g/mol
Exact Mass441.27
IUPAC Name5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol
SMILESC/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C19H35N7O5/c1-13(23-28)18(3,4)21-10-15(11-22-19(5,6)14(2)24-29)9-16(27)12-25-8-7-20-17(25)26(30)31/h7-8,15-16,21-22,27-29H,9-12H2,1-6H3/b23-13+,24-14+
InChIKeyFCEPLXDPJMTVIM-RNIAWFEPSA-N
XLogP1.60
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
The IUPAC name of 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol (CID 15185999) is 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol.
What is the SMILES notation for 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
The canonical SMILES for 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol is C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)CC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
The InChIKey is FCEPLXDPJMTVIM-RNIAWFEPSA-N. The full InChI is InChI=1S/C19H35N7O5/c1-13(23-28)18(3,4)21-10-15(11-22-19(5,6)14(2)24-29)9-16(27)12-25-8-7-20-17(25)26(30)31/h7-8,15-16,21-22,27-29H,9-12H2,1-6H3/b23-13+,24-14+.
What are the key properties of 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol has a molecular weight of 441.53 g/mol, XLogP of 1.60, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-4-[[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-1-(2-nitroimidazol-1-yl)pentan-2-ol is sourced from PubChem (CID 15185999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).