[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate

C65H84N10O16 — CID 167035082

About [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate

[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate (PubChem CID 167035082) has the molecular formula C65H84N10O16 and a molecular weight of 1261.44 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate
• PubChem CID: 167035082
• Molecular Formula: C65H84N10O16
• Molecular Weight: 1261.44 g/mol
• Exact Mass: 1260.61
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate
• SMILES: CCC1C[C@H]2C=Nc3cc(OCCCCCO/C=C/C4=C(/C=C/OC)C(=O)N5CC6(CC6)C[C@H]5C(O)N4C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C65H84N10O16/c1-7-42-30-45-34-66-48-32-52(51(88-6)31-47(48)62(84)73(45)37-42)90-27-13-9-12-26-89-29-22-49-46(21-28-87-5)61(83)74-39-65(23-24-65)33-50(74)63(85)75(49)64(86)91-38-43-15-17-44(18-16-43)70-59(81)41(4)69-60(82)58(40(2)3)71-55(78)36-68-54(77)35-67-53(76)14-10-8-11-25-72-56(79)19-20-57(72)80/h15-22,28-29,31-32,34,40-42,45,50,58,63,85H,7-14,23-27,30,33,35-39H2,1-6H3,(H,67,76)(H,68,77)(H,69,82)(H,70,81)(H,71,78)/b28-21+,29-22+/t41-,42?,45-,50-,58-,63?/m0/s1
• InChIKey: MLVBNBUGMRTIIV-QCVOAJBCSA-N
• XLogP: 4.80
• TPSA: 322.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.44
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate (CID 167035082) is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate is CCC1C[C@H]2C=Nc3cc(OCCCCCO/C=C/C4=C(/C=C/OC)C(=O)N5CC6(CC6)C[C@H]5C(O)N4C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate?

The InChIKey is MLVBNBUGMRTIIV-QCVOAJBCSA-N. The full InChI is InChI=1S/C65H84N10O16/c1-7-42-30-45-34-66-48-32-52(51(88-6)31-47(48)62(84)73(45)37-42)90-27-13-9-12-26-89-29-22-49-46(21-28-87-5)61(83)74-39-65(23-24-65)33-50(74)63(85)75(49)64(86)91-38-43-15-17-44(18-16-43)70-59(81)41(4)69-60(82)58(40(2)3)71-55(78)36-68-54(77)35-67-53(76)14-10-8-11-25-72-56(79)19-20-57(72)80/h15-22,28-29,31-32,34,40-42,45,50,58,63,85H,7-14,23-27,30,33,35-39H2,1-6H3,(H,67,76)(H,68,77)(H,69,82)(H,70,81)(H,71,78)/b28-21+,29-22+/t41-,42?,45-,50-,58-,63?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate has a molecular weight of 1261.44 g/mol, XLogP of 4.80, 31 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (9aS)-3-[(E)-2-[5-[[(6aS)-8-ethyl-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]ethenyl]-1-hydroxy-4-[(E)-2-methoxyethenyl]-5-oxospiro[1,7,9,9a-tetrahydropyrrolo[1,2-a][1,4]diazepine-8,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 167035082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).