methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate

C38H40N2O6 — CID 140738394

IUPACmethyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
SMILES[C-]#[N+]c1cccc([C@H](CN(CCCCC(=O)OCC)Cc2ccc(C(=O)OC)cc2)OCc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C38H40N2O6/c1-4-44-37(41)15-8-9-24-40(26-29-16-20-31(21-17-29)38(42)43-3)27-36(32-11-10-12-33(25-32)39-2)45-28-30-18-22-35(23-19-30)46-34-13-6-5-7-14-34/h5-7,10-14,16-23,25,36H,4,8-9,15,24,26-28H2,1,3H3/t36-/m0/s1
InChIKeyUFCGOPKXSMMCPL-BHVANESWSA-N
MW620.75 g/mol
LogP8.31
Rot. Bonds17

About methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate

methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate (PubChem CID 140738394) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
PubChem CID140738394
Molecular FormulaC38H40N2O6
Molecular Weight620.75 g/mol
Exact Mass620.29
IUPAC Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
SMILES[C-]#[N+]c1cccc([C@H](CN(CCCCC(=O)OCC)Cc2ccc(C(=O)OC)cc2)OCc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C38H40N2O6/c1-4-44-37(41)15-8-9-24-40(26-29-16-20-31(21-17-29)38(42)43-3)27-36(32-11-10-12-33(25-32)39-2)45-28-30-18-22-35(23-19-30)46-34-13-6-5-7-14-34/h5-7,10-14,16-23,25,36H,4,8-9,15,24,26-28H2,1,3H3/t36-/m0/s1
InChIKeyUFCGOPKXSMMCPL-BHVANESWSA-N
XLogP8.31
TPSA78.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 122535095
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 122500995
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 122533513
4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
CID 144830053
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate (CID 140738394) is methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate is [C-]#[N+]c1cccc([C@H](CN(CCCCC(=O)OCC)Cc2ccc(C(=O)OC)cc2)OCc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate?
The InChIKey is UFCGOPKXSMMCPL-BHVANESWSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-4-44-37(41)15-8-9-24-40(26-29-16-20-31(21-17-29)38(42)43-3)27-36(32-11-10-12-33(25-32)39-2)45-28-30-18-22-35(23-19-30)46-34-13-6-5-7-14-34/h5-7,10-14,16-23,25,36H,4,8-9,15,24,26-28H2,1,3H3/t36-/m0/s1.
What are the key properties of methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate?
methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate has a molecular weight of 620.75 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 140738394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).