(2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide

C54H60N8O8 — CID 140639522

About (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide

(2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide (PubChem CID 140639522) has the molecular formula C54H60N8O8 and a molecular weight of 949.12 g/mol. Its IUPAC name is (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide
• PubChem CID: 140639522
• Molecular Formula: C54H60N8O8
• Molecular Weight: 949.12 g/mol
• Exact Mass: 948.45
• IUPAC Name: (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@@H]1C=N3)N=C[C@H]1CC(c3ccc(NC(=O)[C@@H](C)C(C(N)=O)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C54H60N8O8/c1-32(2)50(51(55)63)33(3)52(64)58-38-12-8-34(9-13-38)36-22-40-28-56-44-26-48(46(67-5)24-42(44)53(65)61(40)30-36)69-20-7-21-70-49-27-45-43(25-47(49)68-6)54(66)62-31-37(23-41(62)29-57-45)35-10-14-39(15-11-35)60-18-16-59(4)17-19-60/h8-15,24-33,40-41,50H,7,16-23H2,1-6H3,(H2,55,63)(H,58,64)/t33-,40+,41+,50?/m0/s1
• InChIKey: OGTMCZKGFNJQBV-UBQGWQDWSA-N
• XLogP: 7.58
• TPSA: 180.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.12
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide?

The IUPAC name of (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide (CID 140639522) is (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide.

What is the SMILES notation for (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide?

The canonical SMILES for (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)C[C@@H]1C=N3)N=C[C@H]1CC(c3ccc(NC(=O)[C@@H](C)C(C(N)=O)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide?

The InChIKey is OGTMCZKGFNJQBV-UBQGWQDWSA-N. The full InChI is InChI=1S/C54H60N8O8/c1-32(2)50(51(55)63)33(3)52(64)58-38-12-8-34(9-13-38)36-22-40-28-56-44-26-48(46(67-5)24-42(44)53(65)61(40)30-36)69-20-7-21-70-49-27-45-43(25-47(49)68-6)54(66)62-31-37(23-41(62)29-57-45)35-10-14-39(15-11-35)60-18-16-59(4)17-19-60/h8-15,24-33,40-41,50H,7,16-23H2,1-6H3,(H2,55,63)(H,58,64)/t33-,40+,41+,50?/m0/s1.

What are the key properties of (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide?

(2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide has a molecular weight of 949.12 g/mol, XLogP of 7.58, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(6aR)-3-[3-[[(6aR)-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]-2-methyl-3-propan-2-ylbutanediamide is sourced from PubChem (CID 140639522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).