N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide

C33H45NO7 — CID 52919454

About N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide

N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide (PubChem CID 52919454) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide
• PubChem CID: 52919454
• Molecular Formula: C33H45NO7
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.32
• IUPAC Name: N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide
• SMILES: COCCCOc1cc(C(=O)[C@@H](C[C@H](NC(=O)Cc2ccccc2)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
• InChI: InChI=1S/C33H45NO7/c1-21(2)25(32(36)24-13-14-28(39-6)30(18-24)40-16-10-15-38-5)19-27(29-20-26(22(3)4)33(37)41-29)34-31(35)17-23-11-8-7-9-12-23/h7-9,11-14,18,21-22,25-27,29H,10,15-17,19-20H2,1-6H3,(H,34,35)/t25-,26-,27-,29-/m0/s1
• InChIKey: YKVYYACZLXCGCF-QFVIIZQESA-N
• XLogP: 5.27
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide?

The IUPAC name of N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide (CID 52919454) is N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide.

What is the SMILES notation for N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide?

The canonical SMILES for N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide is COCCCOc1cc(C(=O)[C@@H](C[C@H](NC(=O)Cc2ccccc2)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.

What is the InChIKey of N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide?

The InChIKey is YKVYYACZLXCGCF-QFVIIZQESA-N. The full InChI is InChI=1S/C33H45NO7/c1-21(2)25(32(36)24-13-14-28(39-6)30(18-24)40-16-10-15-38-5)19-27(29-20-26(22(3)4)33(37)41-29)34-31(35)17-23-11-8-7-9-12-23/h7-9,11-14,18,21-22,25-27,29H,10,15-17,19-20H2,1-6H3,(H,34,35)/t25-,26-,27-,29-/m0/s1.

What are the key properties of N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide?

N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide has a molecular weight of 567.72 g/mol, XLogP of 5.27, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide is sourced from PubChem (CID 52919454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).