[(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate

C35H50ClN3O9S — CID 142388505

About [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate

[(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate (PubChem CID 142388505) has the molecular formula C35H50ClN3O9S and a molecular weight of 724.32 g/mol. Its IUPAC name is [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 142388505
• Molecular Formula: C35H50ClN3O9S
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.30
• IUPAC Name: [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc(C/C(C)=C/C=C/CCO)cc(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)NC2=O)C(C)(C)[C@H](C)O)c1Cl
• InChI: InChI=1S/C35H50ClN3O9S/c1-21(12-10-9-11-14-40)16-24-17-25(32(36)26(18-24)47-8)39(7)31(44)20-28(35(4,5)23(3)41)48-34(46)22(2)38(6)30(43)13-15-49-27-19-29(42)37-33(27)45/h9-10,12,17-18,22-23,27-28,40-41H,11,13-16,19-20H2,1-8H3,(H,37,42,45)/b10-9+,21-12+/t22-,23-,27?,28-/m0/s1
• InChIKey: HZVKGGQIMLBUIS-LBENHXCRSA-N
• XLogP: 3.83
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate (CID 142388505) is [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate is COc1cc(C/C(C)=C/C=C/CCO)cc(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)NC2=O)C(C)(C)[C@H](C)O)c1Cl.

What is the InChIKey of [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is HZVKGGQIMLBUIS-LBENHXCRSA-N. The full InChI is InChI=1S/C35H50ClN3O9S/c1-21(12-10-9-11-14-40)16-24-17-25(32(36)26(18-24)47-8)39(7)31(44)20-28(35(4,5)23(3)41)48-34(46)22(2)38(6)30(43)13-15-49-27-19-29(42)37-33(27)45/h9-10,12,17-18,22-23,27-28,40-41H,11,13-16,19-20H2,1-8H3,(H,37,42,45)/b10-9+,21-12+/t22-,23-,27?,28-/m0/s1.

What are the key properties of [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate?

[(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 724.32 g/mol, XLogP of 3.83, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-1-[2-chloro-5-[(2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl]-3-methoxy-N-methylanilino]-5-hydroxy-4,4-dimethyl-1-oxohexan-3-yl] (2S)-2-[3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 142388505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).