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

C33H51N3O5 — CID 145155171

IUPACethane;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
SMILESC/C=C(\C=C(\C)C(=O)CC)c1nc2cc(CNC(C(=O)OCCOC)C(C)C)ccc2n1CC1CCOCC1.CC
InChIInChI=1S/C31H45N3O5.C2H6/c1-7-25(17-22(5)28(35)8-2)30-33-26-18-24(19-32-29(21(3)4)31(36)39-16-15-37-6)9-10-27(26)34(30)20-23-11-13-38-14-12-23;1-2/h7,9-10,17-18,21,23,29,32H,8,11-16,19-20H2,1-6H3;1-2H3/b22-17-,25-7+;
InChIKeyCKZBBTCHOZEKLJ-FNZJUPBPSA-N
MW569.79 g/mol
LogP6.12
Rot. Bonds14

About 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

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 (PubChem CID 145155171) has the molecular formula C33H51N3O5 and a molecular weight of 569.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145155171
Molecular FormulaC33H51N3O5
Molecular Weight569.79 g/mol
Exact Mass569.38
IUPAC Nameethane;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
SMILESC/C=C(\C=C(\C)C(=O)CC)c1nc2cc(CNC(C(=O)OCCOC)C(C)C)ccc2n1CC1CCOCC1.CC
InChIInChI=1S/C31H45N3O5.C2H6/c1-7-25(17-22(5)28(35)8-2)30-33-26-18-24(19-32-29(21(3)4)31(36)39-16-15-37-6)9-10-27(26)34(30)20-23-11-13-38-14-12-23;1-2/h7,9-10,17-18,21,23,29,32H,8,11-16,19-20H2,1-6H3;1-2H3/b22-17-,25-7+;
InChIKeyCKZBBTCHOZEKLJ-FNZJUPBPSA-N
XLogP6.12
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 138642347
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
2,2-dimethylpropyl 3-methyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137282845
2-methylpropyl (2S,3R)-2-[[1-ethyl-2-[(2E,4Z)-7-iodo-5-methyl-6-oxoocta-2,4,7-trien-3-yl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122549764
cyclopentyl 2-[[1-[2-(dimethylamino)ethyl]-2-[(2E,4Z)-5-methyl-6-oxohepta-2,4-dien-3-yl]benzimidazol-5-yl]methylamino]-4-methylpentanoate
CID 139566730
pentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 146314999
2,2-dimethylpropyl (2S,3R)-3-hydroxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137282805
1-methoxypropan-2-yl (2S)-3,3-dimethyl-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 137313710
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248244
oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248141
3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]propanoic acid
CID 137313768
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=C(\C)C(=O)CC)c1nc2cc(CNC(C(=O)OCCOC)C(C)C)ccc2n1CC1CCOCC1.CC.
What is the InChIKey of 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?
The InChIKey is CKZBBTCHOZEKLJ-FNZJUPBPSA-N. The full InChI is InChI=1S/C31H45N3O5.C2H6/c1-7-25(17-22(5)28(35)8-2)30-33-26-18-24(19-32-29(21(3)4)31(36)39-16-15-37-6)9-10-27(26)34(30)20-23-11-13-38-14-12-23;1-2/h7,9-10,17-18,21,23,29,32H,8,11-16,19-20H2,1-6H3;1-2H3/b22-17-,25-7+;.
What are the key properties of 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?
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 has a molecular weight of 569.79 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145155171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).