N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide

C63H65N9O12 — CID 138725438

About N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide

N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide (PubChem CID 138725438) has the molecular formula C63H65N9O12 and a molecular weight of 1140.26 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide
• PubChem CID: 138725438
• Molecular Formula: C63H65N9O12
• Molecular Weight: 1140.26 g/mol
• Exact Mass: 1139.48
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(C4CC4)C[C@@H]1C=N3)N=C[C@H]1CC(c3ccc(NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CCCCCN4C(=O)C=C(Oc5ccc(C#N)cc5)C4=O)C(C)C)cc3)=NC1C2=O
• InChI: InChI=1S/C63H65N9O12/c1-35(2)57(70-55(73)10-7-6-8-21-71-56(74)30-54(63(71)79)84-44-19-11-37(31-64)12-20-44)61(77)67-36(3)60(76)68-42-17-15-39(16-18-42)47-25-40-32-65-48-28-52(50(80-4)26-45(48)59(75)58(40)69-47)82-22-9-23-83-53-29-49-46(27-51(53)81-5)62(78)72-34-41(38-13-14-38)24-43(72)33-66-49/h11-12,15-20,26-30,32-36,38,40,43,57-58H,6-10,13-14,21-25H2,1-5H3,(H,67,77)(H,68,76)(H,70,73)/t36-,40-,43-,57-,58?/m1/s1
• InChIKey: UHOXIZCEDOBCTL-AUHSBXQMSA-N
• XLogP: 7.90
• TPSA: 269.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.26
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide (CID 138725438) is N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(C4CC4)C[C@@H]1C=N3)N=C[C@H]1CC(c3ccc(NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CCCCCN4C(=O)C=C(Oc5ccc(C#N)cc5)C4=O)C(C)C)cc3)=NC1C2=O.

What is the InChIKey of N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide?

The InChIKey is UHOXIZCEDOBCTL-AUHSBXQMSA-N. The full InChI is InChI=1S/C63H65N9O12/c1-35(2)57(70-55(73)10-7-6-8-21-71-56(74)30-54(63(71)79)84-44-19-11-37(31-64)12-20-44)61(77)67-36(3)60(76)68-42-17-15-39(16-18-42)47-25-40-32-65-48-28-52(50(80-4)26-45(48)59(75)58(40)69-47)82-22-9-23-83-53-29-49-46(27-51(53)81-5)62(78)72-34-41(38-13-14-38)24-43(72)33-66-49/h11-12,15-20,26-30,32-36,38,40,43,57-58H,6-10,13-14,21-25H2,1-5H3,(H,67,77)(H,68,76)(H,70,73)/t36-,40-,43-,57-,58?/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide?

N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide has a molecular weight of 1140.26 g/mol, XLogP of 7.90, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-1-[4-[(3aS)-7-[3-[[(6aR)-8-cyclopropyl-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-methoxy-10-oxo-3a,10a-dihydro-3H-pyrrolo[3,2-c][1]benzazepin-2-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-[3-(4-cyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanamide is sourced from PubChem (CID 138725438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).