(3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one

C31H49NO8 — CID 163964783

About (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one (PubChem CID 163964783) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one
• PubChem CID: 163964783
• Molecular Formula: C31H49NO8
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.35
• IUPAC Name: (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one
• SMILES: COCCCOc1cc(C(=O)[C@@H](C[C@H](NC2OC2OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
• InChI: InChI=1S/C31H49NO8/c1-18(2)21(27(33)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(25-17-22(19(3)4)29(34)38-25)32-28-30(39-28)40-31(5,6)7/h11-12,15,18-19,21-23,25,28,30,32H,10,13-14,16-17H2,1-9H3/t21-,22-,23-,25-,28?,30?/m0/s1
• InChIKey: SKSIXPQNTVVDFI-NWGRSXPPSA-N
• XLogP: 5.00
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one?

The IUPAC name of (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one (CID 163964783) is (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one.

What is the SMILES notation for (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one?

The canonical SMILES for (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C(=O)[C@@H](C[C@H](NC2OC2OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.

What is the InChIKey of (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one?

The InChIKey is SKSIXPQNTVVDFI-NWGRSXPPSA-N. The full InChI is InChI=1S/C31H49NO8/c1-18(2)21(27(33)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(25-17-22(19(3)4)29(34)38-25)32-28-30(39-28)40-31(5,6)7/h11-12,15,18-19,21-23,25,28,30,32H,10,13-14,16-17H2,1-9H3/t21-,22-,23-,25-,28?,30?/m0/s1.

What are the key properties of (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one?

(3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 563.73 g/mol, XLogP of 5.00, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 163964783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).