[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate

C34H42N2O7 — CID 121466004

About [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate

[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 121466004) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 121466004
• Molecular Formula: C34H42N2O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.30
• IUPAC Name: [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate
• SMILES: CCC(CC)[C@@H](Oc1cccc(-c2ccccc2)c1)[C@H](C)OC(=O)[C@@H](NC(=O)c1nccc(OC)c1OC(C)=O)C(C)C
• InChI: InChI=1S/C34H42N2O7/c1-8-24(9-2)31(43-27-17-13-16-26(20-27)25-14-11-10-12-15-25)22(5)41-34(39)29(21(3)4)36-33(38)30-32(42-23(6)37)28(40-7)18-19-35-30/h10-22,24,29,31H,8-9H2,1-7H3,(H,36,38)/t22-,29-,31-/m0/s1
• InChIKey: DVZUXNBSJXOLJV-ACXWPOHUSA-N
• XLogP: 6.25
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate (CID 121466004) is [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate.

What is the SMILES notation for [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate?

The canonical SMILES for [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate is CCC(CC)[C@@H](Oc1cccc(-c2ccccc2)c1)[C@H](C)OC(=O)[C@@H](NC(=O)c1nccc(OC)c1OC(C)=O)C(C)C.

What is the InChIKey of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate?

The InChIKey is DVZUXNBSJXOLJV-ACXWPOHUSA-N. The full InChI is InChI=1S/C34H42N2O7/c1-8-24(9-2)31(43-27-17-13-16-26(20-27)25-14-11-10-12-15-25)22(5)41-34(39)29(21(3)4)36-33(38)30-32(42-23(6)37)28(40-7)18-19-35-30/h10-22,24,29,31H,8-9H2,1-7H3,(H,36,38)/t22-,29-,31-/m0/s1.

What are the key properties of [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate?

[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 590.72 g/mol, XLogP of 6.25, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 121466004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).