3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C33H42N2O5 — CID 123257482

About 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid

3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 123257482) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• PubChem CID: 123257482
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• SMILES: Cc1cc(CN(CC2CCCCC2)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1CCCn1c(O)ccc1O
• InChI: InChI=1S/C33H42N2O5/c1-23-18-25(9-10-26(23)8-5-16-35-31(36)13-14-32(35)37)22-34(21-24-6-3-2-4-7-24)29(20-33(38)39)27-11-12-30-28(19-27)15-17-40-30/h9-14,18-19,24,29,36-37H,2-8,15-17,20-22H2,1H3,(H,38,39)
• InChIKey: PKSOYSNORKJZNB-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

The IUPAC name of 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 123257482) is 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

What is the SMILES notation for 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

The canonical SMILES for 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid is Cc1cc(CN(CC2CCCCC2)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1CCCn1c(O)ccc1O.

What is the InChIKey of 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

The InChIKey is PKSOYSNORKJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-23-18-25(9-10-26(23)8-5-16-35-31(36)13-14-32(35)37)22-34(21-24-6-3-2-4-7-24)29(20-33(38)39)27-11-12-30-28(19-27)15-17-40-30/h9-14,18-19,24,29,36-37H,2-8,15-17,20-22H2,1H3,(H,38,39).

What are the key properties of 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 546.71 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclohexylmethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 123257482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).