3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid

C33H32N6O7 — CID 11365598

IUPAC3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Oc2ccc3ccccc3c2)nc(N(CCC(=O)O)Cc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C33H32N6O7/c1-43-26-11-7-6-10-25(26)34-32(42)36-30-35-31(38-33(37-30)46-24-14-13-22-8-4-5-9-23(22)19-24)39(17-16-29(40)41)20-21-12-15-27(44-2)28(18-21)45-3/h4-15,18-19H,16-17,20H2,1-3H3,(H,40,41)(H2,34,35,36,37,38,42)
InChIKeyKRQUBBCFKXFCQI-UHFFFAOYSA-N
MW624.65 g/mol
LogP5.97
Rot. Bonds13

About 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid

3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 11365598) has the molecular formula C33H32N6O7 and a molecular weight of 624.65 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID11365598
Molecular FormulaC33H32N6O7
Molecular Weight624.65 g/mol
Exact Mass624.23
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Oc2ccc3ccccc3c2)nc(N(CCC(=O)O)Cc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C33H32N6O7/c1-43-26-11-7-6-10-25(26)34-32(42)36-30-35-31(38-33(37-30)46-24-14-13-22-8-4-5-9-23(22)19-24)39(17-16-29(40)41)20-21-12-15-27(44-2)28(18-21)45-3/h4-15,18-19H,16-17,20H2,1-3H3,(H,40,41)(H2,34,35,36,37,38,42)
InChIKeyKRQUBBCFKXFCQI-UHFFFAOYSA-N
XLogP5.97
TPSA157.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

1-(4-chloro-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl)-3-(2-methoxyphenyl)urea
CID 11212355
3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 11251146
2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid
CID 90694917
(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9054255
2-amino-2-[4-[(4-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid
CID 91086227
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 52593579
1-(2-methoxyphenyl)-3-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]urea
CID 26871400
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyphenyl)urea
CID 52593578
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylacetamide
CID 16555072
5-[(2-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931546
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid (CID 11365598) is 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid is COc1ccccc1NC(=O)Nc1nc(Oc2ccc3ccccc3c2)nc(N(CCC(=O)O)Cc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is KRQUBBCFKXFCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O7/c1-43-26-11-7-6-10-25(26)34-32(42)36-30-35-31(38-33(37-30)46-24-14-13-22-8-4-5-9-23(22)19-24)39(17-16-29(40)41)20-21-12-15-27(44-2)28(18-21)45-3/h4-15,18-19H,16-17,20H2,1-3H3,(H,40,41)(H2,34,35,36,37,38,42).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 624.65 g/mol, XLogP of 5.97, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 11365598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).