ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate

C38H46N14O8 — CID 170623005

About ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate

ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate (PubChem CID 170623005) has the molecular formula C38H46N14O8 and a molecular weight of 826.88 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate
• PubChem CID: 170623005
• Molecular Formula: C38H46N14O8
• Molecular Weight: 826.88 g/mol
• Exact Mass: 826.36
• IUPAC Name: ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(NC(=O)CC2(CNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)CC2)cn1C
• InChI: InChI=1S/C38H46N14O8/c1-7-60-37(59)32-47-27(20-52(32)6)45-29(54)16-38(9-10-38)21-41-34(56)25-15-23(18-50(25)4)43-36(58)31-46-26(19-51(31)5)44-28(53)8-11-40-33(55)24-14-22(17-49(24)3)42-35(57)30-39-12-13-48(30)2/h12-15,17-20H,7-11,16,21H2,1-6H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,53)(H,45,54)
• InChIKey: NDQACFMWFVTLPJ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 264.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.88
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate?

The IUPAC name of ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate (CID 170623005) is ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate.

What is the SMILES notation for ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate?

The canonical SMILES for ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)CC2(CNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)CC2)cn1C.

What is the InChIKey of ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate?

The InChIKey is NDQACFMWFVTLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N14O8/c1-7-60-37(59)32-47-27(20-52(32)6)45-29(54)16-38(9-10-38)21-41-34(56)25-15-23(18-50(25)4)43-36(58)31-46-26(19-51(31)5)44-28(53)8-11-40-33(55)24-14-22(17-49(24)3)42-35(57)30-39-12-13-48(30)2/h12-15,17-20H,7-11,16,21H2,1-6H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,53)(H,45,54).

What are the key properties of ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate?

ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate has a molecular weight of 826.88 g/mol, XLogP of 1.54, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 170623005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).