2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid

C30H35ClFN3O8 — CID 149317588

About 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid

2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid (PubChem CID 149317588) has the molecular formula C30H35ClFN3O8 and a molecular weight of 620.07 g/mol. Its IUPAC name is 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid
• PubChem CID: 149317588
• Molecular Formula: C30H35ClFN3O8
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.21
• IUPAC Name: 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid
• SMILES: COc1cc(C(=O)CCC(O)(CN(CCN)CC(=O)O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C30H35ClFN3O8/c1-41-25-7-8-27(34-29(25)20-3-5-22(32)21(31)15-20)30(40,18-35(12-11-33)17-28(38)39)10-9-23(37)19-4-6-24(43-14-13-36)26(16-19)42-2/h3-8,15-16,36,40H,9-14,17-18,33H2,1-2H3,(H,38,39)
• InChIKey: XZUXPKLCBUBVHK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 164.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid?

The IUPAC name of 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid (CID 149317588) is 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid.

What is the SMILES notation for 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid?

The canonical SMILES for 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid is COc1cc(C(=O)CCC(O)(CN(CCN)CC(=O)O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.

What is the InChIKey of 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid?

The InChIKey is XZUXPKLCBUBVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O8/c1-41-25-7-8-27(34-29(25)20-3-5-22(32)21(31)15-20)30(40,18-35(12-11-33)17-28(38)39)10-9-23(37)19-4-6-24(43-14-13-36)26(16-19)42-2/h3-8,15-16,36,40H,9-14,17-18,33H2,1-2H3,(H,38,39).

What are the key properties of 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid?

2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid has a molecular weight of 620.07 g/mol, XLogP of 3.13, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-aminoethyl-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentyl]amino]acetic acid is sourced from PubChem (CID 149317588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).