(2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid

C32H51NO8 — CID 143443929

About (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid

(2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid (PubChem CID 143443929) has the molecular formula C32H51NO8 and a molecular weight of 577.76 g/mol. Its IUPAC name is (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid.

Molecular Properties

• Compound Name: (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid
• PubChem CID: 143443929
• Molecular Formula: C32H51NO8
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.36
• IUPAC Name: (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid
• SMILES: COCCCOc1cc(C(=O)[C@@H](C/C(=N/C(=O)COC(C)(C)C)C(C)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C32H51NO8/c1-20(2)24(30(35)23-12-13-27(39-10)28(17-23)40-15-11-14-38-9)18-26(33-29(34)19-41-32(6,7)8)22(5)16-25(21(3)4)31(36)37/h12-13,17,20-22,24-25H,11,14-16,18-19H2,1-10H3,(H,36,37)/b33-26-/t22?,24-,25-/m0/s1
• InChIKey: CGRQOASOJQBBAB-KAKHUHLLSA-N
• XLogP: 6.12
• TPSA: 120.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid?

The IUPAC name of (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid (CID 143443929) is (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid.

What is the SMILES notation for (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid?

The canonical SMILES for (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid is COCCCOc1cc(C(=O)[C@@H](C/C(=N/C(=O)COC(C)(C)C)C(C)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid?

The InChIKey is CGRQOASOJQBBAB-KAKHUHLLSA-N. The full InChI is InChI=1S/C32H51NO8/c1-20(2)24(30(35)23-12-13-27(39-10)28(17-23)40-15-11-14-38-9)18-26(33-29(34)19-41-32(6,7)8)22(5)16-25(21(3)4)31(36)37/h12-13,17,20-22,24-25H,11,14-16,18-19H2,1-10H3,(H,36,37)/b33-26-/t22?,24-,25-/m0/s1.

What are the key properties of (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid?

(2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid has a molecular weight of 577.76 g/mol, XLogP of 6.12, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-7-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4,8-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]imino-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 143443929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).