(2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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

C50H53N7O9 — CID 155453342

About (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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

(2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 155453342) has the molecular formula C50H53N7O9 and a molecular weight of 896.01 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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: (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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: 155453342
• Molecular Formula: C50H53N7O9
• Molecular Weight: 896.01 g/mol
• Exact Mass: 895.39
• IUPAC Name: (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@@H](C)NC(=O)C(N)C(C)C)cc7)C[C@@H]5C=N6)cc4N=C[C@H]3C2)cc1
• InChI: InChI=1S/C50H53N7O9/c1-28(2)46(51)48(59)54-29(3)47(58)55-34-12-8-30(9-13-34)32-18-35-24-52-40-22-44(42(63-5)20-38(40)49(60)56(35)26-32)65-16-7-17-66-45-23-41-39(21-43(45)64-6)50(61)57-27-33(19-36(57)25-53-41)31-10-14-37(62-4)15-11-31/h8-15,20-29,35-36,46H,7,16-19,51H2,1-6H3,(H,54,59)(H,55,58)/t29-,35-,36-,46?/m1/s1
• InChIKey: JBOVKCPZZZINSH-FXWVFBOMSA-N
• XLogP: 6.93
• TPSA: 195.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.01
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 155453342) is (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@@H](C)NC(=O)C(N)C(C)C)cc7)C[C@@H]5C=N6)cc4N=C[C@H]3C2)cc1.

What is the InChIKey of (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 JBOVKCPZZZINSH-FXWVFBOMSA-N. The full InChI is InChI=1S/C50H53N7O9/c1-28(2)46(51)48(59)54-29(3)47(58)55-34-12-8-30(9-13-34)32-18-35-24-52-40-22-44(42(63-5)20-38(40)49(60)56(35)26-32)65-16-7-17-66-45-23-41-39(21-43(45)64-6)50(61)57-27-33(19-36(57)25-53-41)31-10-14-37(62-4)15-11-31/h8-15,20-29,35-36,46H,7,16-19,51H2,1-6H3,(H,54,59)(H,55,58)/t29-,35-,36-,46?/m1/s1.

What are the key properties of (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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?

(2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 896.01 g/mol, XLogP of 6.93, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-[4-[(6aR)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-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 155453342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).