(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one

C31H43N3O5 — CID 139566771

IUPAC(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one
SMILESC/C=C(\C=C(\C)C(=O)C(C)CC)c1nc2cc(CN3[C@@H]([C@@H](C)O)C(=O)OC3(C)C)ccc2n1C[C@@H]1CCCO1
InChIInChI=1S/C31H43N3O5/c1-8-19(3)28(36)20(4)15-23(9-2)29-32-25-16-22(12-13-26(25)33(29)18-24-11-10-14-38-24)17-34-27(21(5)35)30(37)39-31(34,6)7/h9,12-13,15-16,19,21,24,27,35H,8,10-11,14,17-18H2,1-7H3/b20-15-,23-9+/t19?,21-,24+,27+/m1/s1
InChIKeyVDNTUOWEGXLHRV-ZSGFTPNGSA-N
MW537.70 g/mol
LogP5.02
Rot. Bonds10

About (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one

(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one (PubChem CID 139566771) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one.

Molecular Properties

Compound Name(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one
PubChem CID139566771
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one
SMILESC/C=C(\C=C(\C)C(=O)C(C)CC)c1nc2cc(CN3[C@@H]([C@@H](C)O)C(=O)OC3(C)C)ccc2n1C[C@@H]1CCCO1
InChIInChI=1S/C31H43N3O5/c1-8-19(3)28(36)20(4)15-23(9-2)29-32-25-16-22(12-13-26(25)33(29)18-24-11-10-14-38-24)17-34-27(21(5)35)30(37)39-31(34,6)7/h9,12-13,15-16,19,21,24,27,35H,8,10-11,14,17-18H2,1-7H3/b20-15-,23-9+/t19?,21-,24+,27+/m1/s1
InChIKeyVDNTUOWEGXLHRV-ZSGFTPNGSA-N
XLogP5.02
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one 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

(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal
CID 138642430
(5Z,7E)-7-[5-(aminomethyl)-1-(2-methoxyethyl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one;ethane;2-methylpropyl (3R)-3-hydroxybutanoate
CID 145155220
(3R,5Z,7E)-7-[5-(aminomethyl)-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]-3,5-dimethylnona-5,7-dien-4-one
CID 138642623
ethane;2-methoxyethyl 3-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 145155171
cyclopentyl 4-methyl-2-[[2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-5-yl]methylamino]pentanoate
CID 138642708
5-chloro-2-methyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310061
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134252940
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
[2-(5-methyl-3-pyridinyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]methanol
CID 175349938
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
(2S)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41082919

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one?
The IUPAC name of (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one (CID 139566771) is (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one.
What is the SMILES notation for (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one?
The canonical SMILES for (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one is C/C=C(\C=C(\C)C(=O)C(C)CC)c1nc2cc(CN3[C@@H]([C@@H](C)O)C(=O)OC3(C)C)ccc2n1C[C@@H]1CCCO1.
What is the InChIKey of (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one?
The InChIKey is VDNTUOWEGXLHRV-ZSGFTPNGSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-8-19(3)28(36)20(4)15-23(9-2)29-32-25-16-22(12-13-26(25)33(29)18-24-11-10-14-38-24)17-34-27(21(5)35)30(37)39-31(34,6)7/h9,12-13,15-16,19,21,24,27,35H,8,10-11,14,17-18H2,1-7H3/b20-15-,23-9+/t19?,21-,24+,27+/m1/s1.
What are the key properties of (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one?
(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one has a molecular weight of 537.70 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one is sourced from PubChem (CID 139566771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).