[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C63H70FN5O14 — CID 164948433

About [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 164948433) has the molecular formula C63H70FN5O14 and a molecular weight of 1140.27 g/mol. Its IUPAC name is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 164948433
• Molecular Formula: C63H70FN5O14
• Molecular Weight: 1140.27 g/mol
• Exact Mass: 1139.49
• IUPAC Name: [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(F)cc6)C[C@H]4CN5C(=O)OCC=C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C
• InChI: InChI=1S/C63H70FN5O14/c1-8-21-81-56(71)29-46(37(3)4)57(72)65-39(6)52(70)26-40-11-13-41(14-12-40)35-83-62(77)69-50-31-53(38(5)25-47(50)59(74)68-36-63(19-20-63)32-51(68)60(69)75)79-23-10-24-80-55-30-49-48(28-54(55)78-7)58(73)66-33-43(42-15-17-44(64)18-16-42)27-45(66)34-67(49)61(76)82-22-9-2/h8-9,11-18,25,28,30-31,33,37,39,45-46,51,60,75H,1-2,10,19-24,26-27,29,32,34-36H2,3-7H3,(H,65,72)/t39-,45-,46-,51-,60?/m0/s1
• InChIKey: RPBMLOCFAQADHF-ZIZDNSGNSA-N
• XLogP: 8.87
• TPSA: 220.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.27
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 164948433) is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-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-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(F)cc6)C[C@H]4CN5C(=O)OCC=C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.

What is the InChIKey of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is RPBMLOCFAQADHF-ZIZDNSGNSA-N. The full InChI is InChI=1S/C63H70FN5O14/c1-8-21-81-56(71)29-46(37(3)4)57(72)65-39(6)52(70)26-40-11-13-41(14-12-40)35-83-62(77)69-50-31-53(38(5)25-47(50)59(74)68-36-63(19-20-63)32-51(68)60(69)75)79-23-10-24-80-55-30-49-48(28-54(55)78-7)58(73)66-33-43(42-15-17-44(64)18-16-42)27-45(66)34-67(49)61(76)82-22-9-2/h8-9,11-18,25,28,30-31,33,37,39,45-46,51,60,75H,1-2,10,19-24,26-27,29,32,34-36H2,3-7H3,(H,65,72)/t39-,45-,46-,51-,60?/m0/s1.

What are the key properties of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1140.27 g/mol, XLogP of 8.87, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 164948433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).