[2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

C61H81N7O16S2 — CID 161183254

About [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

[2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 161183254) has the molecular formula C61H81N7O16S2 and a molecular weight of 1232.49 g/mol. Its IUPAC name is [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 161183254
• Molecular Formula: C61H81N7O16S2
• Molecular Weight: 1232.49 g/mol
• Exact Mass: 1231.52
• IUPAC Name: [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc(N)c(C(=O)N5CC(=C)C[C@H]5C5OCCN5C(=O)OCC(C)(C)SSCCC(=O)NCCCC(=O)CCOCCOCCCC(=O)CCN5C(=O)C=CC5=O)cc4OC)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C61H81N7O16S2/c1-40-30-42-36-64-48-35-53(51(78-6)33-46(48)58(75)67(42)37-40)82-24-9-7-8-23-81-52-34-47(62)45(32-50(52)77-5)57(74)68-38-41(2)31-49(68)59-66(21-26-83-59)60(76)84-39-61(3,4)86-85-29-18-54(71)63-19-10-12-44(70)17-25-80-28-27-79-22-11-13-43(69)16-20-65-55(72)14-15-56(65)73/h14-15,32-36,42,49,59H,1-2,7-13,16-31,37-39,62H2,3-6H3,(H,63,71)/t42-,49-,59?/m0/s1
• InChIKey: FBZMXWCCRFXBJR-GBTZZQOMSA-N
• XLogP: 7.07
• TPSA: 273.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.49
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 161183254) is [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc(N)c(C(=O)N5CC(=C)C[C@H]5C5OCCN5C(=O)OCC(C)(C)SSCCC(=O)NCCCC(=O)CCOCCOCCCC(=O)CCN5C(=O)C=CC5=O)cc4OC)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is FBZMXWCCRFXBJR-GBTZZQOMSA-N. The full InChI is InChI=1S/C61H81N7O16S2/c1-40-30-42-36-64-48-35-53(51(78-6)33-46(48)58(75)67(42)37-40)82-24-9-7-8-23-81-52-34-47(62)45(32-50(52)77-5)57(74)68-38-41(2)31-49(68)59-66(21-26-83-59)60(76)84-39-61(3,4)86-85-29-18-54(71)63-19-10-12-44(70)17-25-80-28-27-79-22-11-13-43(69)16-20-65-55(72)14-15-56(65)73/h14-15,32-36,42,49,59H,1-2,7-13,16-31,37-39,62H2,3-6H3,(H,63,71)/t42-,49-,59?/m0/s1.

What are the key properties of [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

[2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 1232.49 g/mol, XLogP of 7.07, 36 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[[6-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxohexyl]amino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 2-[(2S)-1-[4-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 161183254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).