[(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C61H93ClN8O20S3 — CID 137395548

About [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 137395548) has the molecular formula C61H93ClN8O20S3 and a molecular weight of 1390.10 g/mol. Its IUPAC name is [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 137395548
• Molecular Formula: C61H93ClN8O20S3
• Molecular Weight: 1390.10 g/mol
• Exact Mass: 1388.54
• IUPAC Name: [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)N(CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CON=C(CSC)CSC)C2=O)[C@]2(C)O[C@H]2C(C)[C@@H]2C[C@](O)([C@@H](C)OC)NC(=O)O2)c1
• InChI: InChI=1S/C61H93ClN8O20S3/c1-13-14-38(2)27-42-28-44(55(62)45(29-42)82-10)69(8)53(75)31-48(60(6)56(90-60)39(3)46-32-61(80,41(5)81-9)66-59(79)88-46)89-58(78)40(4)68(7)52(74)15-26-93-47-30-54(76)70(57(47)77)19-16-63-49(71)33-85-24-22-83-20-17-64-50(72)34-86-25-23-84-21-18-65-51(73)35-87-67-43(36-91-11)37-92-12/h13-14,28-29,39-41,46-48,56,80H,1,15-27,30-37H2,2-12H3,(H,63,71)(H,64,72)(H,65,73)(H,66,79)/b38-14+/t39?,40-,41+,46-,47?,48-,56-,60-,61-/m0/s1
• InChIKey: QXLLTWCGABBESX-UUDUPFECSA-N
• XLogP: 2.91
• TPSA: 339.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1390.10
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 137395548) is [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is C=C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC2CC(=O)N(CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CON=C(CSC)CSC)C2=O)[C@]2(C)O[C@H]2C(C)[C@@H]2C[C@](O)([C@@H](C)OC)NC(=O)O2)c1.

What is the InChIKey of [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is QXLLTWCGABBESX-UUDUPFECSA-N. The full InChI is InChI=1S/C61H93ClN8O20S3/c1-13-14-38(2)27-42-28-44(55(62)45(29-42)82-10)69(8)53(75)31-48(60(6)56(90-60)39(3)46-32-61(80,41(5)81-9)66-59(79)88-46)89-58(78)40(4)68(7)52(74)15-26-93-47-30-54(76)70(57(47)77)19-16-63-49(71)33-85-24-22-83-20-17-64-50(72)34-86-25-23-84-21-18-65-51(73)35-87-67-43(36-91-11)37-92-12/h13-14,28-29,39-41,46-48,56,80H,1,15-27,30-37H2,2-12H3,(H,63,71)(H,64,72)(H,65,73)(H,66,79)/b38-14+/t39?,40-,41+,46-,47?,48-,56-,60-,61-/m0/s1.

What are the key properties of [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1390.10 g/mol, XLogP of 2.91, 45 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 137395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).