[(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C75H120N8O18 — CID 160984724

About [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 160984724) has the molecular formula C75H120N8O18 and a molecular weight of 1421.82 g/mol. Its IUPAC name is [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 160984724
• Molecular Formula: C75H120N8O18
• Molecular Weight: 1421.82 g/mol
• Exact Mass: 1420.87
• IUPAC Name: [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)NCCCCC(NC(=O)CCOCCCC(=O)CCN2C(=O)C=CC2=O)C(=O)CCCOCCOC)CC1)C(C)C
• InChI: InChI=1S/C75H120N8O18/c1-15-51(6)67(60(97-13)48-64(89)82-41-23-31-58(82)69(98-14)52(7)70(91)77-53(8)68(90)54-26-17-16-18-27-54)80(10)72(93)65(49(2)3)79-71(92)66(50(4)5)81(11)74(95)101-56-29-19-21-38-75(9,39-35-56)73(94)76-40-22-20-30-57(59(85)32-25-44-100-47-46-96-12)78-61(86)37-45-99-43-24-28-55(84)36-42-83-62(87)33-34-63(83)88/h16-19,26-27,29,33-34,49-53,56-58,60,65-69,90H,15,20-25,28,30-32,35-48H2,1-14H3,(H,76,94)(H,77,91)(H,78,86)(H,79,92)/b29-19-/t51-,52+,53+,56-,57?,58-,60+,65-,66-,67-,68+,69+,75+/m0/s1
• InChIKey: QVFPXZKRHUYEFY-OZQVIMQQSA-N
• XLogP: 6.74
• TPSA: 324.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.82
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 160984724) is [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)NCCCCC(NC(=O)CCOCCCC(=O)CCN2C(=O)C=CC2=O)C(=O)CCCOCCOC)CC1)C(C)C.

What is the InChIKey of [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is QVFPXZKRHUYEFY-OZQVIMQQSA-N. The full InChI is InChI=1S/C75H120N8O18/c1-15-51(6)67(60(97-13)48-64(89)82-41-23-31-58(82)69(98-14)52(7)70(91)77-53(8)68(90)54-26-17-16-18-27-54)80(10)72(93)65(49(2)3)79-71(92)66(50(4)5)81(11)74(95)101-56-29-19-21-38-75(9,39-35-56)73(94)76-40-22-20-30-57(59(85)32-25-44-100-47-46-96-12)78-61(86)37-45-99-43-24-28-55(84)36-42-83-62(87)33-34-63(83)88/h16-19,26-27,29,33-34,49-53,56-58,60,65-69,90H,15,20-25,28,30-32,35-48H2,1-14H3,(H,76,94)(H,77,91)(H,78,86)(H,79,92)/b29-19-/t51-,52+,53+,56-,57?,58-,60+,65-,66-,67-,68+,69+,75+/m0/s1.

What are the key properties of [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1421.82 g/mol, XLogP of 6.74, 46 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2E,6R)-6-[[5-[3-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propanoylamino]-9-(2-methoxyethoxy)-6-oxononyl]carbamoyl]-6-methylcyclooct-2-en-1-yl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 160984724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).