[4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C66H74N9O14P — CID 134592943

About [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 134592943) has the molecular formula C66H74N9O14P and a molecular weight of 1248.34 g/mol. Its IUPAC name is [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 134592943
• Molecular Formula: C66H74N9O14P
• Molecular Weight: 1248.34 g/mol
• Exact Mass: 1247.51
• IUPAC Name: [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: [H]/P=C1\C(Oc2ccc(C#N)cc2)=CC(=O)N1CCCCCC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@@H]4C=N5)c(OC)cc3C(=O)N3C=C(C)CC3C2O)cc1)C(C)C
• InChI: InChI=1S/C66H74N9O14P/c1-38(2)59(71-57(76)14-10-8-11-23-72-58(77)32-56(65(72)90)89-46-21-17-42(33-67)18-22-46)61(79)69-41(5)60(78)70-44-19-15-43(16-20-44)37-88-66(83)75-50-31-55(53(85-7)29-48(50)63(81)74-36-40(4)27-51(74)64(75)82)87-25-13-9-12-24-86-54-30-49-47(28-52(54)84-6)62(80)73-35-39(3)26-45(73)34-68-49/h15-22,28-32,34-36,38,41,45,51,59,64,82,90H,8-14,23-27,37H2,1-7H3,(H,69,79)(H,70,78)(H,71,76)/t41?,45-,51?,59?,64?/m1/s1
• InChIKey: UUGLJCWWNVHMDV-JFXKYUHKSA-N
• XLogP: 8.85
• TPSA: 280.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.34
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134592943) is [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is [H]/P=C1\C(Oc2ccc(C#N)cc2)=CC(=O)N1CCCCCC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@@H]4C=N5)c(OC)cc3C(=O)N3C=C(C)CC3C2O)cc1)C(C)C.

What is the InChIKey of [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is UUGLJCWWNVHMDV-JFXKYUHKSA-N. The full InChI is InChI=1S/C66H74N9O14P/c1-38(2)59(71-57(76)14-10-8-11-23-72-58(77)32-56(65(72)90)89-46-21-17-42(33-67)18-22-46)61(79)69-41(5)60(78)70-44-19-15-43(16-20-44)37-88-66(83)75-50-31-55(53(85-7)29-48(50)63(81)74-36-40(4)27-51(74)64(75)82)87-25-13-9-12-24-86-54-30-49-47(28-52(54)84-6)62(80)73-35-39(3)26-45(73)34-68-49/h15-22,28-32,34-36,38,41,45,51,59,64,82,90H,8-14,23-27,37H2,1-7H3,(H,69,79)(H,70,78)(H,71,76)/t41?,45-,51?,59?,64?/m1/s1.

What are the key properties of [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1248.34 g/mol, XLogP of 8.85, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[6-[3-(4-cyanophenoxy)-5-oxo-2-phosphanylidenepyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 3-[5-[[(6aR)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 134592943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).