(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide

C55H61N7O10 — CID 159765306

About (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide (PubChem CID 159765306) has the molecular formula C55H61N7O10 and a molecular weight of 980.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide
• PubChem CID: 159765306
• Molecular Formula: C55H61N7O10
• Molecular Weight: 980.13 g/mol
• Exact Mass: 979.45
• IUPAC Name: (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide
• SMILES: CCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5C)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C
• InChI: InChI=1S/C55H61N7O10/c1-8-70-21-18-50(63)60-51(32(2)3)53(65)58-34(5)52(64)59-39-14-10-35(11-15-39)37-23-41-29-57-46-27-49(48(69-7)25-44(46)55(67)62(41)30-37)72-20-9-19-71-47-26-45-43(22-33(47)4)54(66)61-31-38(24-40(61)28-56-45)36-12-16-42(68-6)17-13-36/h10-17,22,25-32,34,40-41,51H,8-9,18-21,23-24H2,1-7H3,(H,58,65)(H,59,64)(H,60,63)/t34-,40-,41-,51-/m0/s1
• InChIKey: BGPIIZFVWHEINJ-MXOLPHDWSA-N
• XLogP: 7.81
• TPSA: 198.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.13
LogP ≤ 5	7.81
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 (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide (CID 159765306) is (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide is CCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5C)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide?

The InChIKey is BGPIIZFVWHEINJ-MXOLPHDWSA-N. The full InChI is InChI=1S/C55H61N7O10/c1-8-70-21-18-50(63)60-51(32(2)3)53(65)58-34(5)52(64)59-39-14-10-35(11-15-39)37-23-41-29-57-46-27-49(48(69-7)25-44(46)55(67)62(41)30-37)72-20-9-19-71-47-26-45-43(22-33(47)4)54(66)61-31-38(24-40(61)28-56-45)36-12-16-42(68-6)17-13-36/h10-17,22,25-32,34,40-41,51H,8-9,18-21,23-24H2,1-7H3,(H,58,65)(H,59,64)(H,60,63)/t34-,40-,41-,51-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide has a molecular weight of 980.13 g/mol, XLogP of 7.81, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-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-(3-ethoxypropanoylamino)-3-methylbutanamide is sourced from PubChem (CID 159765306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).