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

C29H33N3O7 — CID 71207300

IUPAC3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1C
InChIInChI=1S/C29H33N3O7/c1-17-8-6-7-9-22(17)31-29(36)32-23-12-10-20(19(3)27(23)38-5)15-26(33)30-18(2)16-39-24-13-11-21(28(34)35)14-25(24)37-4/h6-14,18H,15-16H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)
InChIKeyZWHXBYUYPVPFPV-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.79
Rot. Bonds11

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

3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid (PubChem CID 71207300) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
PubChem CID71207300
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1C
InChIInChI=1S/C29H33N3O7/c1-17-8-6-7-9-22(17)31-29(36)32-23-12-10-20(19(3)27(23)38-5)15-26(33)30-18(2)16-39-24-13-11-21(28(34)35)14-25(24)37-4/h6-14,18H,15-16H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36)
InChIKeyZWHXBYUYPVPFPV-UHFFFAOYSA-N
XLogP4.79
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid (CID 71207300) is 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid is COc1cc(C(=O)O)ccc1OCC(C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1C.
What is the InChIKey of 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The InChIKey is ZWHXBYUYPVPFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-17-8-6-7-9-22(17)31-29(36)32-23-12-10-20(19(3)27(23)38-5)15-26(33)30-18(2)16-39-24-13-11-21(28(34)35)14-25(24)37-4/h6-14,18H,15-16H2,1-5H3,(H,30,33)(H,34,35)(H2,31,32,36).
What are the key properties of 3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid has a molecular weight of 535.60 g/mol, XLogP of 4.79, 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-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 71207300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).