3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane

C32H38N2O8 — CID 155731106

About 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane

3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane (PubChem CID 155731106) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane.

Molecular Properties

• Compound Name: 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane
• PubChem CID: 155731106
• Molecular Formula: C32H38N2O8
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane
• SMILES: C1CC1.COc1cc(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)c(C)c2)c(C(=O)N(CCO)CCO)cn1
• InChI: InChI=1S/C29H32N2O8.C3H6/c1-18-14-21(24-16-26(38-3)30-17-25(24)27(34)31(9-11-32)10-12-33)7-8-23(18)29(37)39-22-6-4-5-20(15-22)13-19(2)28(35)36;1-2-3-1/h4-8,14-17,19,32-33H,9-13H2,1-3H3,(H,35,36);1-3H2
• InChIKey: XHPJMSXLDXIQER-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 146.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane?

The IUPAC name of 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane (CID 155731106) is 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane.

What is the SMILES notation for 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane?

The canonical SMILES for 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane is C1CC1.COc1cc(-c2ccc(C(=O)Oc3cccc(CC(C)C(=O)O)c3)c(C)c2)c(C(=O)N(CCO)CCO)cn1.

What is the InChIKey of 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane?

The InChIKey is XHPJMSXLDXIQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8.C3H6/c1-18-14-21(24-16-26(38-3)30-17-25(24)27(34)31(9-11-32)10-12-33)7-8-23(18)29(37)39-22-6-4-5-20(15-22)13-19(2)28(35)36;1-2-3-1/h4-8,14-17,19,32-33H,9-13H2,1-3H3,(H,35,36);1-3H2.

What are the key properties of 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane?

3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane has a molecular weight of 578.66 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid;cyclopropane is sourced from PubChem (CID 155731106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).