N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C63H70N10O11 — CID 135218132

About N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 135218132) has the molecular formula C63H70N10O11 and a molecular weight of 1143.31 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 135218132
• Molecular Formula: C63H70N10O11
• Molecular Weight: 1143.31 g/mol
• Exact Mass: 1142.52
• IUPAC Name: N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc4)C[C@H]1C=N3)N=CC1CC(c3ccc(N4CCN(C)CC4)cc3)=CN1C2=O
• InChI: InChI=1S/C63H70N10O11/c1-40(67-58(75)37-66-57(74)11-7-5-8-22-71-59(76)20-21-60(71)77)61(78)68-45-16-12-41(13-17-45)43-29-47-35-64-51-33-55(53(81-3)31-49(51)62(79)72(47)38-43)83-27-9-6-10-28-84-56-34-52-50(32-54(56)82-4)63(80)73-39-44(30-48(73)36-65-52)42-14-18-46(19-15-42)70-25-23-69(2)24-26-70/h12-21,31-36,38-40,47-48H,5-11,22-30,37H2,1-4H3,(H,66,74)(H,67,75)(H,68,78)/t40-,47-,48?/m0/s1
• InChIKey: GEHNVAQXVXNEFQ-XEZHDTHQSA-N
• XLogP: 7.07
• TPSA: 233.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.31
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
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 N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 135218132) is N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCCCCN5C(=O)C=CC5=O)cc4)C[C@H]1C=N3)N=CC1CC(c3ccc(N4CCN(C)CC4)cc3)=CN1C2=O.

What is the InChIKey of N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is GEHNVAQXVXNEFQ-XEZHDTHQSA-N. The full InChI is InChI=1S/C63H70N10O11/c1-40(67-58(75)37-66-57(74)11-7-5-8-22-71-59(76)20-21-60(71)77)61(78)68-45-16-12-41(13-17-45)43-29-47-35-64-51-33-55(53(81-3)31-49(51)62(79)72(47)38-43)83-27-9-6-10-28-84-56-34-52-50(32-54(56)82-4)63(80)73-39-44(30-48(73)36-65-52)42-14-18-46(19-15-42)70-25-23-69(2)24-26-70/h12-21,31-36,38-40,47-48H,5-11,22-30,37H2,1-4H3,(H,66,74)(H,67,75)(H,68,78)/t40-,47-,48?/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1143.31 g/mol, XLogP of 7.07, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[4-[(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 135218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).