ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate

C32H41N5O4 — CID 71122087

IUPACethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCCCNc1nc2c(C)cc(C)cc2n1Cc1nc(C)ccc1OCc1ccccc1
InChIInChI=1S/C32H41N5O4/c1-5-40-30(39)18-26(38)19-33-14-9-15-34-32-36-31-23(3)16-22(2)17-28(31)37(32)20-27-29(13-12-24(4)35-27)41-21-25-10-7-6-8-11-25/h6-8,10-13,16-17,26,33,38H,5,9,14-15,18-21H2,1-4H3,(H,34,36)
InChIKeyBUFDVIVZDRKSFQ-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.69
Rot. Bonds15

About ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate

ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate (PubChem CID 71122087) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate
PubChem CID71122087
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Nameethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCCCNc1nc2c(C)cc(C)cc2n1Cc1nc(C)ccc1OCc1ccccc1
InChIInChI=1S/C32H41N5O4/c1-5-40-30(39)18-26(38)19-33-14-9-15-34-32-36-31-23(3)16-22(2)17-28(31)37(32)20-27-29(13-12-24(4)35-27)41-21-25-10-7-6-8-11-25/h6-8,10-13,16-17,26,33,38H,5,9,14-15,18-21H2,1-4H3,(H,34,36)
InChIKeyBUFDVIVZDRKSFQ-UHFFFAOYSA-N
XLogP4.69
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate (CID 71122087) is ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNCCCNc1nc2c(C)cc(C)cc2n1Cc1nc(C)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate?
The InChIKey is BUFDVIVZDRKSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-5-40-30(39)18-26(38)19-33-14-9-15-34-32-36-31-23(3)16-22(2)17-28(31)37(32)20-27-29(13-12-24(4)35-27)41-21-25-10-7-6-8-11-25/h6-8,10-13,16-17,26,33,38H,5,9,14-15,18-21H2,1-4H3,(H,34,36).
What are the key properties of ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate?
ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate has a molecular weight of 559.71 g/mol, XLogP of 4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propylamino]-3-hydroxybutanoate is sourced from PubChem (CID 71122087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).