ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate

C35H39N5O6 — CID 10603982

IUPACethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
InChIInChI=1S/C35H39N5O6/c1-7-45-33(43)19-30-38-34-28(39(30)5)9-8-10-29(34)46-21-26-22(2)11-17-27(23(26)3)40(6)32(42)20-37-31(41)18-14-24-12-15-25(16-13-24)35(44)36-4/h8-18H,7,19-21H2,1-6H3,(H,36,44)(H,37,41)/b18-14+
InChIKeyVINVEDIMERRNIY-NBVRZTHBSA-N
MW625.73 g/mol
LogP4.03
Rot. Bonds12

About ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate

ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate (PubChem CID 10603982) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate
PubChem CID10603982
Molecular FormulaC35H39N5O6
Molecular Weight625.73 g/mol
Exact Mass625.29
IUPAC Nameethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
InChIInChI=1S/C35H39N5O6/c1-7-45-33(43)19-30-38-34-28(39(30)5)9-8-10-29(34)46-21-26-22(2)11-17-27(23(26)3)40(6)32(42)20-37-31(41)18-14-24-12-15-25(16-13-24)35(44)36-4/h8-18H,7,19-21H2,1-6H3,(H,36,44)(H,37,41)/b18-14+
InChIKeyVINVEDIMERRNIY-NBVRZTHBSA-N
XLogP4.03
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate (CID 10603982) is ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate is CCOC(=O)Cc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C.
What is the InChIKey of ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate?
The InChIKey is VINVEDIMERRNIY-NBVRZTHBSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-7-45-33(43)19-30-38-34-28(39(30)5)9-8-10-29(34)46-21-26-22(2)11-17-27(23(26)3)40(6)32(42)20-37-31(41)18-14-24-12-15-25(16-13-24)35(44)36-4/h8-18H,7,19-21H2,1-6H3,(H,36,44)(H,37,41)/b18-14+.
What are the key properties of ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate?
ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate has a molecular weight of 625.73 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2,6-dimethyl-3-[methyl-[2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]amino]phenyl]methoxy]-1-methylbenzimidazol-2-yl]acetate is sourced from PubChem (CID 10603982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).