[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol

C38H60ClN3O9S2 — CID 144648101

About [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol

[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol (PubChem CID 144648101) has the molecular formula C38H60ClN3O9S2 and a molecular weight of 802.50 g/mol. Its IUPAC name is [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol.

Molecular Properties

• Compound Name: [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol
• PubChem CID: 144648101
• Molecular Formula: C38H60ClN3O9S2
• Molecular Weight: 802.50 g/mol
• Exact Mass: 801.35
• IUPAC Name: [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol
• SMILES: CC.CNC(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCSSC)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.CO
• InChI: InChI=1S/C35H50ClN3O8S2.C2H6.CH4O/c1-21(17-24-13-14-26(36)28(18-24)44-7)11-9-10-12-25-19-27(45-34(43)38-25)22(2)32-35(4,47-32)29(20-30(40)37-5)46-33(42)23(3)39(6)31(41)15-16-49-48-8;2*1-2/h9-11,13-14,18,22-23,25,27,29,32H,12,15-17,19-20H2,1-8H3,(H,37,40)(H,38,43);1-2H3;2H,1H3/b10-9+,21-11+;;/t22-,23?,25?,27?,29+,32?,35?;;/m1../s1
• InChIKey: TZSSPRWWTRIPTF-ZUIIJXARSA-N
• XLogP: 6.38
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.50
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol?

The IUPAC name of [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol (CID 144648101) is [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol.

What is the SMILES notation for [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol?

The canonical SMILES for [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol is CC.CNC(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCSSC)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.CO.

What is the InChIKey of [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol?

The InChIKey is TZSSPRWWTRIPTF-ZUIIJXARSA-N. The full InChI is InChI=1S/C35H50ClN3O8S2.C2H6.CH4O/c1-21(17-24-13-14-26(36)28(18-24)44-7)11-9-10-12-25-19-27(45-34(43)38-25)22(2)32-35(4,47-32)29(20-30(40)37-5)46-33(42)23(3)39(6)31(41)15-16-49-48-8;2*1-2/h9-11,13-14,18,22-23,25,27,29,32H,12,15-17,19-20H2,1-8H3,(H,37,40)(H,38,43);1-2H3;2H,1H3/b10-9+,21-11+;;/t22-,23?,25?,27?,29+,32?,35?;;/m1../s1.

What are the key properties of [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol?

[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol has a molecular weight of 802.50 g/mol, XLogP of 6.38, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol is sourced from PubChem (CID 144648101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).