(4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid

C52H55N7O11 — CID 121317922

About (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 121317922) has the molecular formula C52H55N7O11 and a molecular weight of 954.05 g/mol. Its IUPAC name is (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 121317922
• Molecular Formula: C52H55N7O11
• Molecular Weight: 954.05 g/mol
• Exact Mass: 953.40
• IUPAC Name: (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)C(N)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C52H55N7O11/c1-29(2)48(53)50(63)57-40(15-16-47(60)61)49(62)56-34-11-7-30(8-12-34)32-19-35-25-54-41-23-45(43(67-4)21-38(41)51(64)58(35)27-32)69-17-6-18-70-46-24-42-39(22-44(46)68-5)52(65)59-28-33(20-36(59)26-55-42)31-9-13-37(66-3)14-10-31/h7-14,21-29,35-36,40,48H,6,15-20,53H2,1-5H3,(H,56,62)(H,57,63)(H,60,61)/t35-,36-,40-,48?/m0/s1
• InChIKey: BHRLGXNTPXJQEC-NRMJHNQXSA-N
• XLogP: 6.77
• TPSA: 233.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.05
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 121317922) is (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)C(N)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is BHRLGXNTPXJQEC-NRMJHNQXSA-N. The full InChI is InChI=1S/C52H55N7O11/c1-29(2)48(53)50(63)57-40(15-16-47(60)61)49(62)56-34-11-7-30(8-12-34)32-19-35-25-54-41-23-45(43(67-4)21-38(41)51(64)58(35)27-32)69-17-6-18-70-46-24-42-39(22-44(46)68-5)52(65)59-28-33(20-36(59)26-55-42)31-9-13-37(66-3)14-10-31/h7-14,21-29,35-36,40,48H,6,15-20,53H2,1-5H3,(H,56,62)(H,57,63)(H,60,61)/t35-,36-,40-,48?/m0/s1.

What are the key properties of (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 954.05 g/mol, XLogP of 6.77, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[(6aS)-3-[3-[[(6aS)-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]-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121317922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).