[(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C35H50ClN3O10S — CID 174191704

About [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

[(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 174191704) has the molecular formula C35H50ClN3O10S and a molecular weight of 740.32 g/mol. Its IUPAC name is [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 174191704
• Molecular Formula: C35H50ClN3O10S
• Molecular Weight: 740.32 g/mol
• Exact Mass: 739.29
• IUPAC Name: [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• SMILES: CC[C@H](CC(=O)N(C)c1cc(C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@@H](C[C@H]3CO3)OC(=O)N2)cc(OC)c1Cl)OC(=O)[C@@H](C)N(C)C(=O)CCS
• InChI: InChI=1S/C35H50ClN3O10S/c1-8-24(48-33(42)22(3)38(4)30(40)12-13-50)18-31(41)39(5)27-15-23(16-28(45-6)32(27)36)14-21(2)10-9-11-29(46-7)35(44)19-25(17-26-20-47-26)49-34(43)37-35/h9-11,15-16,22,24-26,29,44,50H,8,12-14,17-20H2,1-7H3,(H,37,43)/b11-9+,21-10+/t22-,24-,25-,26+,29-,35+/m1/s1
• InChIKey: YEBZJBRLSFTFRO-QVVPONFSSA-N
• XLogP: 4.23
• TPSA: 156.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.32
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 174191704) is [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is CC[C@H](CC(=O)N(C)c1cc(C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@@H](C[C@H]3CO3)OC(=O)N2)cc(OC)c1Cl)OC(=O)[C@@H](C)N(C)C(=O)CCS.

What is the InChIKey of [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is YEBZJBRLSFTFRO-QVVPONFSSA-N. The full InChI is InChI=1S/C35H50ClN3O10S/c1-8-24(48-33(42)22(3)38(4)30(40)12-13-50)18-31(41)39(5)27-15-23(16-28(45-6)32(27)36)14-21(2)10-9-11-29(46-7)35(44)19-25(17-26-20-47-26)49-34(43)37-35/h9-11,15-16,22,24-26,29,44,50H,8,12-14,17-20H2,1-7H3,(H,37,43)/b11-9+,21-10+/t22-,24-,25-,26+,29-,35+/m1/s1.

What are the key properties of [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

[(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 740.32 g/mol, XLogP of 4.23, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-4-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-oxopentan-3-yl] (2R)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 174191704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).