3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid

C34H45N3O9 — CID 162793823

About 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid

3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid (PubChem CID 162793823) has the molecular formula C34H45N3O9 and a molecular weight of 639.75 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
• PubChem CID: 162793823
• Molecular Formula: C34H45N3O9
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.32
• IUPAC Name: 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
• SMILES: CCNC(COc1cc(C2CC(O)CC(CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)C(CC(=O)O)Cc1ccnc(N)c1
• InChI: InChI=1S/C34H45N3O9/c1-4-36-26(22(16-33(40)41)11-21-9-10-37-32(35)13-21)19-45-31-15-23(14-30(44-3)34(31)42)28-18-24(38)17-25(46-28)7-5-20-6-8-27(39)29(12-20)43-2/h6,8-10,12-15,22,24-26,28,36,38-39,42H,4-5,7,11,16-19H2,1-3H3,(H2,35,37)(H,40,41)
• InChIKey: JUMZMZUHKIVALP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 185.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid (CID 162793823) is 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid.

What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid is CCNC(COc1cc(C2CC(O)CC(CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O)C(CC(=O)O)Cc1ccnc(N)c1.

What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

The InChIKey is JUMZMZUHKIVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O9/c1-4-36-26(22(16-33(40)41)11-21-9-10-37-32(35)13-21)19-45-31-15-23(14-30(44-3)34(31)42)28-18-24(38)17-25(46-28)7-5-20-6-8-27(39)29(12-20)43-2/h6,8-10,12-15,22,24-26,28,36,38-39,42H,4-5,7,11,16-19H2,1-3H3,(H2,35,37)(H,40,41).

What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid?

3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid has a molecular weight of 639.75 g/mol, XLogP of 4.00, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 162793823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).