(2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

C66H74N8O11 — CID 153167024

About (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

(2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (PubChem CID 153167024) has the molecular formula C66H74N8O11 and a molecular weight of 1155.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
• PubChem CID: 153167024
• Molecular Formula: C66H74N8O11
• Molecular Weight: 1155.36 g/mol
• Exact Mass: 1154.55
• IUPAC Name: (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)c4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(N4CCN(C)CC4)cc3)=CN1C2=O
• InChI: InChI=1S/C66H74N8O11/c1-41(2)52(32-51(75)14-8-7-9-21-72-62(77)19-20-63(72)78)64(79)69-42(3)57(76)29-43-12-10-13-45(28-43)47-31-50-38-68-56-36-61(59(83-6)34-54(56)66(81)74(50)40-47)85-27-11-26-84-60-35-55-53(33-58(60)82-5)65(80)73-39-46(30-49(73)37-67-55)44-15-17-48(18-16-44)71-24-22-70(4)23-25-71/h10,12-13,15-20,28,33-42,49-50,52H,7-9,11,14,21-27,29-32H2,1-6H3,(H,69,79)/t42-,49-,50-,52?/m0/s1
• InChIKey: WDLUYNDHWHSSPG-DKAXYHDGSA-N
• XLogP: 8.58
• TPSA: 209.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.36
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The IUPAC name of (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (CID 153167024) is (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4cccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)c4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(N4CCN(C)CC4)cc3)=CN1C2=O.

What is the InChIKey of (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The InChIKey is WDLUYNDHWHSSPG-DKAXYHDGSA-N. The full InChI is InChI=1S/C66H74N8O11/c1-41(2)52(32-51(75)14-8-7-9-21-72-62(77)19-20-63(72)78)64(79)69-42(3)57(76)29-43-12-10-13-45(28-43)47-31-50-38-68-56-36-61(59(83-6)34-54(56)66(81)74(50)40-47)85-27-11-26-84-60-35-55-53(33-58(60)82-5)65(80)73-39-46(30-49(73)37-67-55)44-15-17-48(18-16-44)71-24-22-70(4)23-25-71/h10,12-13,15-20,28,33-42,49-50,52H,7-9,11,14,21-27,29-32H2,1-6H3,(H,69,79)/t42-,49-,50-,52?/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

(2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide has a molecular weight of 1155.36 g/mol, XLogP of 8.58, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[3-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-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]-3-oxobutan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 153167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).