[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C59H65N9O13 — CID 164753945

About [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 164753945) has the molecular formula C59H65N9O13 and a molecular weight of 1108.22 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 164753945
• Molecular Formula: C59H65N9O13
• Molecular Weight: 1108.22 g/mol
• Exact Mass: 1107.47
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc7nccnc7c6)C[C@H]4CN5)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C
• InChI: InChI=1S/C59H65N9O13/c1-7-19-80-57(74)65-51(33(2)3)53(70)63-34(4)52(69)64-38-12-9-35(10-13-38)31-81-58(75)68-45-27-50(48(77-6)25-41(45)55(72)67-32-59(15-16-59)28-46(67)56(68)73)79-21-8-20-78-49-26-43-40(24-47(49)76-5)54(71)66-30-37(22-39(66)29-62-43)36-11-14-42-44(23-36)61-18-17-60-42/h7,9-14,17-18,23-27,30,33-34,39,46,51,56,62,73H,1,8,15-16,19-22,28-29,31-32H2,2-6H3,(H,63,70)(H,64,69)(H,65,74)/t34-,39-,46-,51-,56?/m0/s1
• InChIKey: FMYRJWOCZWNUSC-CQQULAIWSA-N
• XLogP: 7.03
• TPSA: 261.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.22
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 164753945) is [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc7nccnc7c6)C[C@H]4CN5)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is FMYRJWOCZWNUSC-CQQULAIWSA-N. The full InChI is InChI=1S/C59H65N9O13/c1-7-19-80-57(74)65-51(33(2)3)53(70)63-34(4)52(69)64-38-12-9-35(10-13-38)31-81-58(75)68-45-27-50(48(77-6)25-41(45)55(72)67-32-59(15-16-59)28-46(67)56(68)73)79-21-8-20-78-49-26-43-40(24-47(49)76-5)54(71)66-30-37(22-39(66)29-62-43)36-11-14-42-44(23-36)61-18-17-60-42/h7,9-14,17-18,23-27,30,33-34,39,46,51,56,62,73H,1,8,15-16,19-22,28-29,31-32H2,2-6H3,(H,63,70)(H,64,69)(H,65,74)/t34-,39-,46-,51-,56?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1108.22 g/mol, XLogP of 7.03, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 164753945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).