3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid

C28H31N3O7 — CID 23511700

IUPAC3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
SMILESCOc1cc(CC(=O)NC(C)COc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H31N3O7/c1-17-7-5-6-8-21(17)30-28(35)31-22-11-9-19(13-24(22)36-3)14-26(32)29-18(2)16-38-23-12-10-20(27(33)34)15-25(23)37-4/h5-13,15,18H,14,16H2,1-4H3,(H,29,32)(H,33,34)(H2,30,31,35)
InChIKeyABKYVMOVQOPIGA-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.48
Rot. Bonds11

About 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid

3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid (PubChem CID 23511700) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
PubChem CID23511700
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
SMILESCOc1cc(CC(=O)NC(C)COc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H31N3O7/c1-17-7-5-6-8-21(17)30-28(35)31-22-11-9-19(13-24(22)36-3)14-26(32)29-18(2)16-38-23-12-10-20(27(33)34)15-25(23)37-4/h5-13,15,18H,14,16H2,1-4H3,(H,29,32)(H,33,34)(H2,30,31,35)
InChIKeyABKYVMOVQOPIGA-UHFFFAOYSA-N
XLogP4.48
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid with MolForge

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Related Compounds

3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 71207300
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512378
methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
CID 69333407
3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 23512394
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943
3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 69332175
ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
CID 23511786
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332393
3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 157333608
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid
CID 18404539

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid (CID 23511700) is 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid is COc1cc(CC(=O)NC(C)COc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The InChIKey is ABKYVMOVQOPIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-17-7-5-6-8-21(17)30-28(35)31-22-11-9-19(13-24(22)36-3)14-26(32)29-18(2)16-38-23-12-10-20(27(33)34)15-25(23)37-4/h5-13,15,18H,14,16H2,1-4H3,(H,29,32)(H,33,34)(H2,30,31,35).
What are the key properties of 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 23511700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).