(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide

C79H100N8O22S — CID 159509171

About (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 159509171) has the molecular formula C79H100N8O22S and a molecular weight of 1545.77 g/mol. Its IUPAC name is (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide
• PubChem CID: 159509171
• Molecular Formula: C79H100N8O22S
• Molecular Weight: 1545.77 g/mol
• Exact Mass: 1544.67
• IUPAC Name: (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide
• SMILES: CCSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc2ccc(C3=CN4C(=O)c5cc(OC)c(OCCCOc6cc7c(cc6OC)C(=O)N6C=C(c8ccc9c(c8)OCO9)C[C@H]6C=N7)cc5N=C[C@@H]4C3)cc2)C(C)C)C1=O
• InChI: InChI=1S/C79H100N8O22S/c1-7-110-71-45-74(91)85(79(71)95)18-15-72(89)80-17-22-99-24-26-101-28-30-103-32-34-105-36-35-104-33-31-102-29-27-100-25-23-98-21-16-73(90)84-75(51(2)3)64(88)37-52(4)76(92)83-57-12-9-53(10-13-57)55-38-58-46-81-62-43-69(66(96-5)41-60(62)77(93)86(58)48-55)106-19-8-20-107-70-44-63-61(42-67(70)97-6)78(94)87-49-56(39-59(87)47-82-63)54-11-14-65-68(40-54)109-50-108-65/h9-14,40-44,46-49,51-52,58-59,71,75H,7-8,15-39,45,50H2,1-6H3,(H,80,89)(H,83,92)(H,84,90)/t52-,58+,59+,71?,75+/m1/s1
• InChIKey: XPYUPTLHSBOCDK-BAQVPENYSA-N
• XLogP: 7.81
• TPSA: 336.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.77
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide (CID 159509171) is (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide is CCSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc2ccc(C3=CN4C(=O)c5cc(OC)c(OCCCOc6cc7c(cc6OC)C(=O)N6C=C(c8ccc9c(c8)OCO9)C[C@H]6C=N7)cc5N=C[C@@H]4C3)cc2)C(C)C)C1=O.

What is the InChIKey of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is XPYUPTLHSBOCDK-BAQVPENYSA-N. The full InChI is InChI=1S/C79H100N8O22S/c1-7-110-71-45-74(91)85(79(71)95)18-15-72(89)80-17-22-99-24-26-101-28-30-103-32-34-105-36-35-104-33-31-102-29-27-100-25-23-98-21-16-73(90)84-75(51(2)3)64(88)37-52(4)76(92)83-57-12-9-53(10-13-57)55-38-58-46-81-62-43-69(66(96-5)41-60(62)77(93)86(58)48-55)106-19-8-20-107-70-44-63-61(42-67(70)97-6)78(94)87-49-56(39-59(87)47-82-63)54-11-14-65-68(40-54)109-50-108-65/h9-14,40-44,46-49,51-52,58-59,71,75H,7-8,15-39,45,50H2,1-6H3,(H,80,89)(H,83,92)(H,84,90)/t52-,58+,59+,71?,75+/m1/s1.

What are the key properties of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 1545.77 g/mol, XLogP of 7.81, 49 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-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]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 159509171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).