(2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide

C75H100N6O19 — CID 157258212

About (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 157258212) has the molecular formula C75H100N6O19 and a molecular weight of 1389.65 g/mol. Its IUPAC name is (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-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-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide
• PubChem CID: 157258212
• Molecular Formula: C75H100N6O19
• Molecular Weight: 1389.65 g/mol
• Exact Mass: 1388.70
• IUPAC Name: (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)C[C@H]1CC3)CC[C@@H]1CC(C3CC3)=CN1C2=O
• InChI: InChI=1S/C75H100N6O19/c1-50(2)72(78-69(84)20-25-91-27-29-93-31-33-95-35-37-97-39-40-98-38-36-96-34-32-94-30-28-92-26-21-76-68(83)19-22-79-70(85)17-18-71(79)86)64(82)42-52(4)73(87)77-59-13-9-54(10-14-59)58-44-60-15-11-55-45-65(51(3)41-62(55)74(88)80(60)49-58)99-23-6-24-100-67-46-56-12-16-61-43-57(53-7-8-53)48-81(61)75(89)63(56)47-66(67)90-5/h9-10,13-14,17-18,41,45-50,52-53,60-61,72H,6-8,11-12,15-16,19-40,42-44H2,1-5H3,(H,76,83)(H,77,87)(H,78,84)/t52-,60-,61-,72+/m1/s1
• InChIKey: AXDIUCAYHTYBJO-AUSCADRNSA-N
• XLogP: 7.14
• TPSA: 283.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-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-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide (CID 157258212) is (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-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-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-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-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)C[C@H]1CC3)CC[C@@H]1CC(C3CC3)=CN1C2=O.

What is the InChIKey of (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is AXDIUCAYHTYBJO-AUSCADRNSA-N. The full InChI is InChI=1S/C75H100N6O19/c1-50(2)72(78-69(84)20-25-91-27-29-93-31-33-95-35-37-97-39-40-98-38-36-96-34-32-94-30-28-92-26-21-76-68(83)19-22-79-70(85)17-18-71(79)86)64(82)42-52(4)73(87)77-59-13-9-54(10-14-59)58-44-60-15-11-55-45-65(51(3)41-62(55)74(88)80(60)49-58)99-23-6-24-100-67-46-56-12-16-61-43-57(53-7-8-53)48-81(61)75(89)63(56)47-66(67)90-5/h9-10,13-14,17-18,41,45-50,52-53,60-61,72H,6-8,11-12,15-16,19-40,42-44H2,1-5H3,(H,76,83)(H,77,87)(H,78,84)/t52-,60-,61-,72+/m1/s1.

What are the key properties of (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

(2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 1389.65 g/mol, XLogP of 7.14, 46 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[(6aR)-3-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-8-yl]phenyl]-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 157258212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).