N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide

C49H50FN7O8 — CID 139557556

About N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide

N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide (PubChem CID 139557556) has the molecular formula C49H50FN7O8 and a molecular weight of 883.98 g/mol. Its IUPAC name is N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide
• PubChem CID: 139557556
• Molecular Formula: C49H50FN7O8
• Molecular Weight: 883.98 g/mol
• Exact Mass: 883.37
• IUPAC Name: N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)C(C)NC(=O)C(N)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O
• InChI: InChI=1S/C49H50FN7O8/c1-27(2)45(51)47(59)54-28(3)46(58)55-34-13-9-30(10-14-34)32-18-36-24-53-40-22-44(42(63-5)20-38(40)49(61)57(36)26-32)65-16-6-15-64-43-21-39-37(19-41(43)62-4)48(60)56-25-31(17-35(56)23-52-39)29-7-11-33(50)12-8-29/h7-14,19-28,35-36,45H,6,15-18,51H2,1-5H3,(H,54,59)(H,55,58)/t28?,35-,36-,45?/m0/s1
• InChIKey: AGKWSCNEOWLBRI-RZIBYXMPSA-N
• XLogP: 7.06
• TPSA: 186.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.98
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide?

The IUPAC name of N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide (CID 139557556) is N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide.

What is the SMILES notation for N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide?

The canonical SMILES for N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)C(C)NC(=O)C(N)C(C)C)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O.

What is the InChIKey of N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide?

The InChIKey is AGKWSCNEOWLBRI-RZIBYXMPSA-N. The full InChI is InChI=1S/C49H50FN7O8/c1-27(2)45(51)47(59)54-28(3)46(58)55-34-13-9-30(10-14-34)32-18-36-24-53-40-22-44(42(63-5)20-38(40)49(61)57(36)26-32)65-16-6-15-64-43-21-39-37(19-41(43)62-4)48(60)56-25-31(17-35(56)23-52-39)29-7-11-33(50)12-8-29/h7-14,19-28,35-36,45H,6,15-18,51H2,1-5H3,(H,54,59)(H,55,58)/t28?,35-,36-,45?/m0/s1.

What are the key properties of N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide?

N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide has a molecular weight of 883.98 g/mol, XLogP of 7.06, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-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]-2-amino-3-methylbutanamide is sourced from PubChem (CID 139557556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).