[(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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate

C39H53ClN4O10S — CID 144648277

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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate

[(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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate (PubChem CID 144648277) has the molecular formula C39H53ClN4O10S and a molecular weight of 805.39 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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate.

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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate
• PubChem CID: 144648277
• Molecular Formula: C39H53ClN4O10S
• Molecular Weight: 805.39 g/mol
• Exact Mass: 804.32
• 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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate
• SMILES: CNC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(C)C1=O)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1
• InChI: InChI=1S/C39H53ClN4O10S/c1-22(17-25-13-14-27(40)29(18-25)51-8)11-9-10-12-26-19-28(52-38(50)42-26)23(2)35-39(4,54-35)31(21-32(45)41-5)53-37(49)24(3)43(6)33(46)15-16-55-30-20-34(47)44(7)36(30)48/h9-11,13-14,18,23-24,26,28,30-31,35H,12,15-17,19-21H2,1-8H3,(H,41,45)(H,42,50)/b10-9+,22-11+/t23-,24+,26?,28?,30?,31+,35?,39?/m1/s1
• InChIKey: RZQZSQGLBACSCF-REZDQOKZSA-N
• XLogP: 4.22
• TPSA: 173.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.39
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate?

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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate (CID 144648277) 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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate.

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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate?

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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate is CNC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(C)C1=O)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.

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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate?

The InChIKey is RZQZSQGLBACSCF-REZDQOKZSA-N. The full InChI is InChI=1S/C39H53ClN4O10S/c1-22(17-25-13-14-27(40)29(18-25)51-8)11-9-10-12-26-19-28(52-38(50)42-26)23(2)35-39(4,54-35)31(21-32(45)41-5)53-37(49)24(3)43(6)33(46)15-16-55-30-20-34(47)44(7)36(30)48/h9-11,13-14,18,23-24,26,28,30-31,35H,12,15-17,19-21H2,1-8H3,(H,41,45)(H,42,50)/b10-9+,22-11+/t23-,24+,26?,28?,30?,31+,35?,39?/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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate?

[(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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate has a molecular weight of 805.39 g/mol, XLogP of 4.22, 18 rotatable bonds, 2 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] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 144648277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).