ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C52H72N6O8 — CID 122442538

About ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 122442538) has the molecular formula C52H72N6O8 and a molecular weight of 909.18 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 122442538
• Molecular Formula: C52H72N6O8
• Molecular Weight: 909.18 g/mol
• Exact Mass: 908.54
• IUPAC Name: ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1cccc(NC(=O)C(C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C52H72N6O8/c1-15-65-49(63)32(6)27-41(30(2)3)58(14)48(62)44(51(8,9)10)57-47(61)43(53-13)52(11,12)34-21-20-22-35(28-34)55-45(59)33(7)54-46(60)42(31(4)5)56-50(64)66-29-40-38-25-18-16-23-36(38)37-24-17-19-26-39(37)40/h16-28,30-31,33,40-44,53H,15,29H2,1-14H3,(H,54,60)(H,55,59)(H,56,64)(H,57,61)/b32-27+
• InChIKey: CYBRFIRDMQYPMG-QVAGMWBUSA-N
• XLogP: 7.08
• TPSA: 184.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.18
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 122442538) is ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1cccc(NC(=O)C(C)NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c1)C(C)(C)C.

What is the InChIKey of ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is CYBRFIRDMQYPMG-QVAGMWBUSA-N. The full InChI is InChI=1S/C52H72N6O8/c1-15-65-49(63)32(6)27-41(30(2)3)58(14)48(62)44(51(8,9)10)57-47(61)43(53-13)52(11,12)34-21-20-22-35(28-34)55-45(59)33(7)54-46(60)42(31(4)5)56-50(64)66-29-40-38-25-18-16-23-36(38)37-24-17-19-26-39(37)40/h16-28,30-31,33,40-44,53H,15,29H2,1-14H3,(H,54,60)(H,55,59)(H,56,64)(H,57,61)/b32-27+.

What are the key properties of ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 909.18 g/mol, XLogP of 7.08, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[2-[[3-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 122442538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).