(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid

C30H49NO8 — CID 66821707

About (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid

(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid (PubChem CID 66821707) has the molecular formula C30H49NO8 and a molecular weight of 551.72 g/mol. Its IUPAC name is (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid.

Molecular Properties

• Compound Name: (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
• PubChem CID: 66821707
• Molecular Formula: C30H49NO8
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.35
• IUPAC Name: (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)CC(C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H49NO8/c1-19(2)22(15-21-11-12-26(37-9)27(16-21)38-14-10-13-36-8)17-24(31-29(35)39-30(5,6)7)25(32)18-23(20(3)4)28(33)34/h11-12,16,19-20,22-24H,10,13-15,17-18H2,1-9H3,(H,31,35)(H,33,34)/t22-,23?,24-/m0/s1
• InChIKey: RTBBTHQKZJWEOQ-OTKIHZFJSA-N
• XLogP: 5.52
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid?

The IUPAC name of (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid (CID 66821707) is (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid.

What is the SMILES notation for (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid?

The canonical SMILES for (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)CC(C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid?

The InChIKey is RTBBTHQKZJWEOQ-OTKIHZFJSA-N. The full InChI is InChI=1S/C30H49NO8/c1-19(2)22(15-21-11-12-26(37-9)27(16-21)38-14-10-13-36-8)17-24(31-29(35)39-30(5,6)7)25(32)18-23(20(3)4)28(33)34/h11-12,16,19-20,22-24H,10,13-15,17-18H2,1-9H3,(H,31,35)(H,33,34)/t22-,23?,24-/m0/s1.

What are the key properties of (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid?

(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid has a molecular weight of 551.72 g/mol, XLogP of 5.52, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 66821707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).