5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid

C59H59N7O16 — CID 154992539

About 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid

5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 154992539) has the molecular formula C59H59N7O16 and a molecular weight of 1122.15 g/mol. Its IUPAC name is 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 154992539
• Molecular Formula: C59H59N7O16
• Molecular Weight: 1122.15 g/mol
• Exact Mass: 1121.40
• IUPAC Name: 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)Oc8ccc(OC9CC(C(=O)O)C(O)C(O)C9O)c(NC(=O)CCN)c8)cc7)CC5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C59H59N7O16/c1-76-38-11-7-32(8-12-38)34-20-37-28-62-44-26-50(48(78-3)23-41(44)57(72)66(37)30-34)80-18-4-17-79-49-25-43-40(22-47(49)77-2)56(71)65-29-33(19-36(65)27-61-43)31-5-9-35(10-6-31)63-59(75)81-39-13-14-46(45(21-39)64-52(67)15-16-60)82-51-24-42(58(73)74)53(68)55(70)54(51)69/h5-14,21-23,25-30,36-37,42,51,53-55,68-70H,4,15-20,24,60H2,1-3H3,(H,63,75)(H,64,67)(H,73,74)/t36?,37-,42?,51?,53?,54?,55?/m0/s1
• InChIKey: HLPLADAWHXTOCH-CRWFQSCLSA-N
• XLogP: 6.34
• TPSA: 312.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.15
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid (CID 154992539) is 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)Oc8ccc(OC9CC(C(=O)O)C(O)C(O)C9O)c(NC(=O)CCN)c8)cc7)CC5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The InChIKey is HLPLADAWHXTOCH-CRWFQSCLSA-N. The full InChI is InChI=1S/C59H59N7O16/c1-76-38-11-7-32(8-12-38)34-20-37-28-62-44-26-50(48(78-3)23-41(44)57(72)66(37)30-34)80-18-4-17-79-49-25-43-40(22-47(49)77-2)56(71)65-29-33(19-36(65)27-61-43)31-5-9-35(10-6-31)63-59(75)81-39-13-14-46(45(21-39)64-52(67)15-16-60)82-51-24-42(58(73)74)53(68)55(70)54(51)69/h5-14,21-23,25-30,36-37,42,51,53-55,68-70H,4,15-20,24,60H2,1-3H3,(H,63,75)(H,64,67)(H,73,74)/t36?,37-,42?,51?,53?,54?,55?/m0/s1.

What are the key properties of 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 1122.15 g/mol, XLogP of 6.34, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[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]phenyl]carbamoyloxy]-2-(3-aminopropanoylamino)phenoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 154992539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).