1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate

C47H57N9O9 — CID 143815152

About 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate

1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate (PubChem CID 143815152) has the molecular formula C47H57N9O9 and a molecular weight of 892.03 g/mol. Its IUPAC name is 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate
• PubChem CID: 143815152
• Molecular Formula: C47H57N9O9
• Molecular Weight: 892.03 g/mol
• Exact Mass: 891.43
• IUPAC Name: 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate
• SMILES: CN(C)CCOc1ccc2oc(C(=O)N3CCc4c3cc(OC(=O)N3CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCN)NC(=O)CNCCN)cc5)CC3)c3ccccc43)cc2c1
• InChI: InChI=1S/C47H57N9O9/c1-53(2)24-25-62-34-13-14-40-32(26-34)27-42(64-40)45(59)56-19-15-36-35-6-3-4-7-37(35)41(28-39(36)56)65-47(61)55-22-20-54(21-23-55)46(60)63-30-31-9-11-33(12-10-31)51-44(58)38(8-5-16-48)52-43(57)29-50-18-17-49/h3-4,6-7,9-14,26-28,38,50H,5,8,15-25,29-30,48-49H2,1-2H3,(H,51,58)(H,52,57)/t38-/m0/s1
• InChIKey: YULXBSWQCSSGEA-LHEWISCISA-N
• XLogP: 3.89
• TPSA: 227.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.03
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate (CID 143815152) is 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate is CN(C)CCOc1ccc2oc(C(=O)N3CCc4c3cc(OC(=O)N3CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCN)NC(=O)CNCCN)cc5)CC3)c3ccccc43)cc2c1.

What is the InChIKey of 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate?

The InChIKey is YULXBSWQCSSGEA-LHEWISCISA-N. The full InChI is InChI=1S/C47H57N9O9/c1-53(2)24-25-62-34-13-14-40-32(26-34)27-42(64-40)45(59)56-19-15-36-35-6-3-4-7-37(35)41(28-39(36)56)65-47(61)55-22-20-54(21-23-55)46(60)63-30-31-9-11-33(12-10-31)51-44(58)38(8-5-16-48)52-43(57)29-50-18-17-49/h3-4,6-7,9-14,26-28,38,50H,5,8,15-25,29-30,48-49H2,1-2H3,(H,51,58)(H,52,57)/t38-/m0/s1.

What are the key properties of 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate?

1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate has a molecular weight of 892.03 g/mol, XLogP of 3.89, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[[(2S)-5-amino-2-[[2-(2-aminoethylamino)acetyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 143815152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).