2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

C30H43N3O4 — CID 138642347

IUPAC2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
SMILESC/C=C(\C=C(\C)C(=O)CC)c1nc2cc(CNC(CC)C(=O)OCC(C)C)ccc2n1CC1CCOC1
InChIInChI=1S/C30H43N3O4/c1-7-24(14-21(6)28(34)9-3)29-32-26-15-22(16-31-25(8-2)30(35)37-18-20(4)5)10-11-27(26)33(29)17-23-12-13-36-19-23/h7,10-11,14-15,20,23,25,31H,8-9,12-13,16-19H2,1-6H3/b21-14-,24-7+
InChIKeyJZRUVNFTCYPXHP-VIGWYPFUSA-N
MW509.69 g/mol
LogP5.47
Rot. Bonds13

About 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate

2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 138642347) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
PubChem CID138642347
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
SMILESC/C=C(\C=C(\C)C(=O)CC)c1nc2cc(CNC(CC)C(=O)OCC(C)C)ccc2n1CC1CCOC1
InChIInChI=1S/C30H43N3O4/c1-7-24(14-21(6)28(34)9-3)29-32-26-15-22(16-31-25(8-2)30(35)37-18-20(4)5)10-11-27(26)33(29)17-23-12-13-36-19-23/h7,10-11,14-15,20,23,25,31H,8-9,12-13,16-19H2,1-6H3/b21-14-,24-7+
InChIKeyJZRUVNFTCYPXHP-VIGWYPFUSA-N
XLogP5.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
The IUPAC name of 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) is 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
The canonical SMILES for 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is C/C=C(\C=C(\C)C(=O)CC)c1nc2cc(CNC(CC)C(=O)OCC(C)C)ccc2n1CC1CCOC1.
What is the InChIKey of 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
The InChIKey is JZRUVNFTCYPXHP-VIGWYPFUSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-7-24(14-21(6)28(34)9-3)29-32-26-15-22(16-31-25(8-2)30(35)37-18-20(4)5)10-11-27(26)33(29)17-23-12-13-36-19-23/h7,10-11,14-15,20,23,25,31H,8-9,12-13,16-19H2,1-6H3/b21-14-,24-7+.
What are the key properties of 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate?
2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 509.69 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-[(2E,4Z)-5-methyl-6-oxoocta-2,4-dien-3-yl]-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 138642347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).