N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C39H63N3O10 — CID 164901964

About N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 164901964) has the molecular formula C39H63N3O10 and a molecular weight of 733.94 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 164901964
• Molecular Formula: C39H63N3O10
• Molecular Weight: 733.94 g/mol
• Exact Mass: 733.45
• IUPAC Name: N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: C=C[C@@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)CC(C)C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
• InChI: InChI=1S/C39H63N3O10/c1-10-24(5)33(41(7)31(44)20-23(3)4)30(49-8)21-32(45)42-19-15-18-28(42)36(50-9)25(6)38(48)40-27(11-2)37(26-16-13-12-14-17-26)52-39-35(47)34(46)29(43)22-51-39/h11-14,16-17,23-25,27-30,33-37,39,43,46-47H,2,10,15,18-22H2,1,3-9H3,(H,40,48)/t24-,25+,27+,28-,29+,30+,33-,34-,35+,36+,37-,39-/m0/s1
• InChIKey: PKJDYOXOHIVOME-LFTPCCBNSA-N
• XLogP: 2.82
• TPSA: 167.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.94
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 164901964) is N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is C=C[C@@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)CC(C)C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.

What is the InChIKey of N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is PKJDYOXOHIVOME-LFTPCCBNSA-N. The full InChI is InChI=1S/C39H63N3O10/c1-10-24(5)33(41(7)31(44)20-23(3)4)30(49-8)21-32(45)42-19-15-18-28(42)36(50-9)25(6)38(48)40-27(11-2)37(26-16-13-12-14-17-26)52-39-35(47)34(46)29(43)22-51-39/h11-14,16-17,23-25,27-30,33-37,39,43,46-47H,2,10,15,18-22H2,1,3-9H3,(H,40,48)/t24-,25+,27+,28-,29+,30+,33-,34-,35+,36+,37-,39-/m0/s1.

What are the key properties of N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 733.94 g/mol, XLogP of 2.82, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 164901964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).