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

C36H53Cl2N5O7 — CID 142583252

IUPACmethyl 3-[4-(8-aminooctoxy)-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(OCCCCCCCCN)c(Cl)c1
InChIInChI=1S/C36H53Cl2N5O7/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(37)34(28(38)22-26)49-19-13-9-7-6-8-11-16-39/h15,17,20-22,29H,6-14,16,18-19,23-24,39H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyDQVWDDADMIJNLL-UHFFFAOYSA-N
MW738.75 g/mol
LogP6.82
Rot. Bonds21

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

methyl 3-[4-(8-aminooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (PubChem CID 142583252) has the molecular formula C36H53Cl2N5O7 and a molecular weight of 738.75 g/mol. Its IUPAC name is methyl 3-[4-(8-aminooctoxy)-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-aminooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
PubChem CID142583252
Molecular FormulaC36H53Cl2N5O7
Molecular Weight738.75 g/mol
Exact Mass737.33
IUPAC Namemethyl 3-[4-(8-aminooctoxy)-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(OCCCCCCCCN)c(Cl)c1
InChIInChI=1S/C36H53Cl2N5O7/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(37)34(28(38)22-26)49-19-13-9-7-6-8-11-16-39/h15,17,20-22,29H,6-14,16,18-19,23-24,39H2,1-5H3,(H,41,44)(H,42,45)
InChIKeyDQVWDDADMIJNLL-UHFFFAOYSA-N
XLogP6.82
TPSA162.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.75
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(8-aminooctoxy)-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-aminooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (CID 142583252) is methyl 3-[4-(8-aminooctoxy)-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-aminooctoxy)-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-aminooctoxy)-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(OCCCCCCCCN)c(Cl)c1.
What is the InChIKey of methyl 3-[4-(8-aminooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The InChIKey is DQVWDDADMIJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53Cl2N5O7/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(37)34(28(38)22-26)49-19-13-9-7-6-8-11-16-39/h15,17,20-22,29H,6-14,16,18-19,23-24,39H2,1-5H3,(H,41,44)(H,42,45).
What are the key properties of methyl 3-[4-(8-aminooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(8-aminooctoxy)-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 738.75 g/mol, XLogP of 6.82, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(8-aminooctoxy)-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 142583252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).