ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

C51H55N15O10 — CID 174234889

About ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 174234889) has the molecular formula C51H55N15O10 and a molecular weight of 1038.10 g/mol. Its IUPAC name is ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
• PubChem CID: 174234889
• Molecular Formula: C51H55N15O10
• Molecular Weight: 1038.10 g/mol
• Exact Mass: 1037.43
• IUPAC Name: ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)C(CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)NC(=O)OCC3c4ccccc4-c4ccccc43)cn2C)cn1C
• InChI: InChI=1S/C51H55N15O10/c1-7-75-50(73)44-60-40(27-66(44)6)61-47(70)38-23-29(24-64(38)4)55-45(68)36(57-51(74)76-28-35-33-14-10-8-12-31(33)32-13-9-11-15-34(32)35)16-18-54-48(71)43-59-39(26-65(43)5)58-41(67)17-19-53-46(69)37-22-30(25-63(37)3)56-49(72)42-52-20-21-62(42)2/h8-15,20-27,35-36H,7,16-19,28H2,1-6H3,(H,53,69)(H,54,71)(H,55,68)(H,56,72)(H,57,74)(H,58,67)(H,61,70)
• InChIKey: BTXMHHIBUNCIGK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 302.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.10
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The IUPAC name of ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 174234889) is ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

What is the SMILES notation for ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The canonical SMILES for ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)C(CCNC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)NC(=O)OCC3c4ccccc4-c4ccccc43)cn2C)cn1C.

What is the InChIKey of ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The InChIKey is BTXMHHIBUNCIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N15O10/c1-7-75-50(73)44-60-40(27-66(44)6)61-47(70)38-23-29(24-64(38)4)55-45(68)36(57-51(74)76-28-35-33-14-10-8-12-31(33)32-13-9-11-15-34(32)35)16-18-54-48(71)43-59-39(26-65(43)5)58-41(67)17-19-53-46(69)37-22-30(25-63(37)3)56-49(72)42-52-20-21-62(42)2/h8-15,20-27,35-36H,7,16-19,28H2,1-6H3,(H,53,69)(H,54,71)(H,55,68)(H,56,72)(H,57,74)(H,58,67)(H,61,70).

What are the key properties of ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?

ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 1038.10 g/mol, XLogP of 3.67, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 174234889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).