[(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C51H57N7O10 — CID 134386824

About [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

[(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134386824) has the molecular formula C51H57N7O10 and a molecular weight of 928.06 g/mol. Its IUPAC name is [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134386824
• Molecular Formula: C51H57N7O10
• Molecular Weight: 928.06 g/mol
• Exact Mass: 927.42
• IUPAC Name: [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C/COC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(C7CC7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C
• InChI: InChI=1S/C51H57N7O10/c1-7-8-16-68-51(63)56-46(29(2)3)48(60)54-30(4)47(59)55-35-14-12-32(13-15-35)34-20-37-26-53-41-24-45(43(65-6)22-39(41)50(62)58(37)28-34)67-18-9-17-66-44-23-40-38(21-42(44)64-5)49(61)57-27-33(31-10-11-31)19-36(57)25-52-40/h7-8,12-15,21-31,36-37,46H,9-11,16-20H2,1-6H3,(H,54,60)(H,55,59)(H,56,63)/b8-7+/t30-,36-,37-,46-/m0/s1
• InChIKey: MNMMGRJCFRNUNA-PFQOURFHSA-N
• XLogP: 7.52
• TPSA: 198.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.06
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134386824) is [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C/COC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(C7CC7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C.

What is the InChIKey of [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MNMMGRJCFRNUNA-PFQOURFHSA-N. The full InChI is InChI=1S/C51H57N7O10/c1-7-8-16-68-51(63)56-46(29(2)3)48(60)54-30(4)47(59)55-35-14-12-32(13-15-35)34-20-37-26-53-41-24-45(43(65-6)22-39(41)50(62)58(37)28-34)67-18-9-17-66-44-23-40-38(21-42(44)64-5)49(61)57-27-33(31-10-11-31)19-36(57)25-52-40/h7-8,12-15,21-31,36-37,46H,9-11,16-20H2,1-6H3,(H,54,60)(H,55,59)(H,56,63)/b8-7+/t30-,36-,37-,46-/m0/s1.

What are the key properties of [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

[(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 928.06 g/mol, XLogP of 7.52, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-but-2-enyl] N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134386824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).