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

C21H39N7O6 — CID 10458080

IUPAC4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol
SMILESCCOC/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N\O)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C21H39N7O6/c1-7-34-14-18(26-31)21(5,6)24-12-16(11-23-20(3,4)15(2)25-30)10-17(29)13-27-9-8-22-19(27)28(32)33/h8-9,16-17,23-24,29-31H,7,10-14H2,1-6H3/b25-15-,26-18+
InChIKeyWKLWALWTGNJVCA-VTRNKYNFSA-N
MW485.59 g/mol
LogP1.61
Rot. Bonds16

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

4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol (PubChem CID 10458080) has the molecular formula C21H39N7O6 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol.

Molecular Properties

Compound Name4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol
PubChem CID10458080
Molecular FormulaC21H39N7O6
Molecular Weight485.59 g/mol
Exact Mass485.30
IUPAC Name4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol
SMILESCCOC/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N\O)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C21H39N7O6/c1-7-34-14-18(26-31)21(5,6)24-12-16(11-23-20(3,4)15(2)25-30)10-17(29)13-27-9-8-22-19(27)28(32)33/h8-9,16-17,23-24,29-31H,7,10-14H2,1-6H3/b25-15-,26-18+
InChIKeyWKLWALWTGNJVCA-VTRNKYNFSA-N
XLogP1.61
TPSA179.66 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[[2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]-4-(2-nitroimidazol-1-yl)butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine
CID 85115533
N-[3-[[2-ethyl-2-[[(3-hydroxyimino-2-methylbutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 85141610
N-[2-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethoxyamino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 87813131
4-[[1-[(4-ethoxy-2-methyl-3-oxobutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 18929161
N-[3-[4-[[3-hydroxyimino-2-methyl-4-(2-nitroimidazol-1-yl)butan-2-yl]amino]butylamino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 151870580
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
2-[[4-hydroxy-2-[[(2-hydroxyphenyl)methylideneamino]methyl]-5-(2-nitroimidazol-1-yl)pentyl]iminomethyl]phenol
CID 135507672
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
CID 102361039

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
The IUPAC name of 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol (CID 10458080) is 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol.
What is the SMILES notation for 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
The canonical SMILES for 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol is CCOC/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 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
The InChIKey is WKLWALWTGNJVCA-VTRNKYNFSA-N. The full InChI is InChI=1S/C21H39N7O6/c1-7-34-14-18(26-31)21(5,6)24-12-16(11-23-20(3,4)15(2)25-30)10-17(29)13-27-9-8-22-19(27)28(32)33/h8-9,16-17,23-24,29-31H,7,10-14H2,1-6H3/b25-15-,26-18+.
What are the key properties of 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol?
4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol has a molecular weight of 485.59 g/mol, XLogP of 1.61, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3Z)-4-ethoxy-3-hydroxyimino-2-methylbutan-2-yl]amino]methyl]-5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-1-(2-nitroimidazol-1-yl)pentan-2-ol is sourced from PubChem (CID 10458080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).