3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C30H35F3N2O6 — CID 123171931

About 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 123171931) has the molecular formula C30H35F3N2O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 123171931
• Molecular Formula: C30H35F3N2O6
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• SMILES: COc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)ccc1OCCn1c(O)ccc1O
• InChI: InChI=1S/C30H35F3N2O6/c1-40-26-16-21(6-11-25(26)41-15-14-35-27(36)12-13-28(35)37)19-34(18-20-4-2-3-5-20)24(17-29(38)39)22-7-9-23(10-8-22)30(31,32)33/h6-13,16,20,24,36-37H,2-5,14-15,17-19H2,1H3,(H,38,39)
• InChIKey: NDBNLMJPBBBZME-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 104.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 123171931) is 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is COc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)ccc1OCCn1c(O)ccc1O.

What is the InChIKey of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is NDBNLMJPBBBZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O6/c1-40-26-16-21(6-11-25(26)41-15-14-35-27(36)12-13-28(35)37)19-34(18-20-4-2-3-5-20)24(17-29(38)39)22-7-9-23(10-8-22)30(31,32)33/h6-13,16,20,24,36-37H,2-5,14-15,17-19H2,1H3,(H,38,39).

What are the key properties of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 576.61 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 123171931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).