methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C66H89N13O16 — CID 59256339

About methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 59256339) has the molecular formula C66H89N13O16 and a molecular weight of 1320.51 g/mol. Its IUPAC name is methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 59256339
• Molecular Formula: C66H89N13O16
• Molecular Weight: 1320.51 g/mol
• Exact Mass: 1319.66
• IUPAC Name: methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCN[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1cccc2cc(C(=O)Nc3ccc4oc(C(=O)N5CC(CC)c6c5cc(OC(=O)N5CCN(C)CC5)c5[nH]c(C)c(C(=O)OC)c65)cc4c3)[nH]c12)C(C)C
• InChI: InChI=1S/C66H89N13O16/c1-8-41-38-79(48-37-50(95-66(88)78-24-22-77(6)23-25-78)59-56(55(41)48)54(40(5)72-59)64(86)89-7)63(85)51-36-43-34-44(15-16-49(43)94-51)73-61(83)47-35-42-12-10-13-45(58(42)74-47)75-60(82)46(14-11-18-71-65(67)87)76-62(84)57(39(3)4)70-20-19-68-53(81)17-26-90-28-30-92-32-33-93-31-29-91-27-21-69-52(80)9-2/h10,12-13,15-16,34-37,39,41,46,57,70,72,74H,8-9,11,14,17-33,38H2,1-7H3,(H,68,81)(H,69,80)(H,73,83)(H,75,82)(H,76,84)(H3,67,71,87)/t41?,46-,57-/m1/s1
• InChIKey: OQNCDMPZXNTEJZ-GKSWPYPUSA-N
• XLogP: 5.23
• TPSA: 373.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1320.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 59256339) is methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCN[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1cccc2cc(C(=O)Nc3ccc4oc(C(=O)N5CC(CC)c6c5cc(OC(=O)N5CCN(C)CC5)c5[nH]c(C)c(C(=O)OC)c65)cc4c3)[nH]c12)C(C)C.

What is the InChIKey of methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is OQNCDMPZXNTEJZ-GKSWPYPUSA-N. The full InChI is InChI=1S/C66H89N13O16/c1-8-41-38-79(48-37-50(95-66(88)78-24-22-77(6)23-25-78)59-56(55(41)48)54(40(5)72-59)64(86)89-7)63(85)51-36-43-34-44(15-16-49(43)94-51)73-61(83)47-35-42-12-10-13-45(58(42)74-47)75-60(82)46(14-11-18-71-65(67)87)76-62(84)57(39(3)4)70-20-19-68-53(81)17-26-90-28-30-92-32-33-93-31-29-91-27-21-69-52(80)9-2/h10,12-13,15-16,34-37,39,41,46,57,70,72,74H,8-9,11,14,17-33,38H2,1-7H3,(H,68,81)(H,69,80)(H,73,83)(H,75,82)(H,76,84)(H3,67,71,87)/t41?,46-,57-/m1/s1.

What are the key properties of methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 1320.51 g/mol, XLogP of 5.23, 35 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-[[7-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]-1H-indole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 59256339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).