methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate

C36H51BrCl2N4O7 — CID 142583194

IUPACmethyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCBr)c(Cl)c1
InChIInChI=1S/C36H51BrCl2N4O7/c1-25-15-17-40-30(20-25)43(35(47)50-36(2,3)4)18-12-10-14-31(44)41-24-32(45)42-29(23-33(46)48-5)26-21-27(38)34(28(39)22-26)49-19-13-9-7-6-8-11-16-37/h15,17,20-22,29H,6-14,16,18-19,23-24H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyCJBNHYHYCSFLFX-UHFFFAOYSA-N
MW802.63 g/mol
LogP8.26
Rot. Bonds21

About methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate

methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (PubChem CID 142583194) has the molecular formula C36H51BrCl2N4O7 and a molecular weight of 802.63 g/mol. Its IUPAC name is methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
PubChem CID142583194
Molecular FormulaC36H51BrCl2N4O7
Molecular Weight802.63 g/mol
Exact Mass800.23
IUPAC Namemethyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCBr)c(Cl)c1
InChIInChI=1S/C36H51BrCl2N4O7/c1-25-15-17-40-30(20-25)43(35(47)50-36(2,3)4)18-12-10-14-31(44)41-24-32(45)42-29(23-33(46)48-5)26-21-27(38)34(28(39)22-26)49-19-13-9-7-6-8-11-16-37/h15,17,20-22,29H,6-14,16,18-19,23-24H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyCJBNHYHYCSFLFX-UHFFFAOYSA-N
XLogP8.26
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.63
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (CID 142583194) is methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCCCCCCCBr)c(Cl)c1.
What is the InChIKey of methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The InChIKey is CJBNHYHYCSFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BrCl2N4O7/c1-25-15-17-40-30(20-25)43(35(47)50-36(2,3)4)18-12-10-14-31(44)41-24-32(45)42-29(23-33(46)48-5)26-21-27(38)34(28(39)22-26)49-19-13-9-7-6-8-11-16-37/h15,17,20-22,29H,6-14,16,18-19,23-24H2,1-5H3,(H,41,44)(H,42,45).
What are the key properties of methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate has a molecular weight of 802.63 g/mol, XLogP of 8.26, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(8-bromooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 142583194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).