ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate

C41H53N15O10 — CID 176895876

About ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate

ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate (PubChem CID 176895876) has the molecular formula C41H53N15O10 and a molecular weight of 915.97 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate
• PubChem CID: 176895876
• Molecular Formula: C41H53N15O10
• Molecular Weight: 915.97 g/mol
• Exact Mass: 915.41
• IUPAC Name: ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(NC(=O)[C@@H](CCC(=O)Nc2cc(NC(=O)c3nc(NC(=O)CCC(=O)Nc4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)NC(=O)OC(C)(C)C)cn1C
• InChI: InChI=1S/C41H53N15O10/c1-10-65-39(63)35-48-27(22-56(35)9)49-36(60)25(45-40(64)66-41(2,3)4)11-12-31(58)50-28-18-24(20-54(28)7)44-38(62)34-47-26(21-55(34)8)46-30(57)13-14-32(59)51-29-17-23(19-53(29)6)43-37(61)33-42-15-16-52(33)5/h15-22,25H,10-14H2,1-9H3,(H,43,61)(H,44,62)(H,45,64)(H,46,57)(H,49,60)(H,50,58)(H,51,59)/t25-/m1/s1
• InChIKey: JOHHGKYFDQITMR-RUZDIDTESA-N
• XLogP: 2.85
• TPSA: 302.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.97
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate?

The IUPAC name of ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate (CID 176895876) is ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate.

What is the SMILES notation for ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate?

The canonical SMILES for ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)[C@@H](CCC(=O)Nc2cc(NC(=O)c3nc(NC(=O)CCC(=O)Nc4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)NC(=O)OC(C)(C)C)cn1C.

What is the InChIKey of ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate?

The InChIKey is JOHHGKYFDQITMR-RUZDIDTESA-N. The full InChI is InChI=1S/C41H53N15O10/c1-10-65-39(63)35-48-27(22-56(35)9)49-36(60)25(45-40(64)66-41(2,3)4)11-12-31(58)50-28-18-24(20-54(28)7)44-38(62)34-47-26(21-55(34)8)46-30(57)13-14-32(59)51-29-17-23(19-53(29)6)43-37(61)33-42-15-16-52(33)5/h15-22,25H,10-14H2,1-9H3,(H,43,61)(H,44,62)(H,45,64)(H,46,57)(H,49,60)(H,50,58)(H,51,59)/t25-/m1/s1.

What are the key properties of ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate?

ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate has a molecular weight of 915.97 g/mol, XLogP of 2.85, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 176895876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).