methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C50H65N7O8 — CID 90962647

About methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90962647) has the molecular formula C50H65N7O8 and a molecular weight of 892.11 g/mol. Its IUPAC name is methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90962647
• Molecular Formula: C50H65N7O8
• Molecular Weight: 892.11 g/mol
• Exact Mass: 891.49
• IUPAC Name: methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC(=CC)C(NC(=O)C1CCCO1)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C(C)N(CC)C(=O)C(NC(=O)OC)C(C)(C)C)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H65N7O8/c1-9-36(10-2)42(53-46(60)41-20-16-30-65-41)47(61)57-29-15-19-40(57)45(59)52-38-27-23-35(24-28-38)32-55(39-17-13-12-14-18-39)31-34-21-25-37(26-22-34)51-44(58)33(4)56(11-3)48(62)43(50(5,6)7)54-49(63)64-8/h9-10,12-14,17-18,21-28,33,40-43H,1,11,15-16,19-20,29-32H2,2-8H3,(H,51,58)(H,52,59)(H,53,60)(H,54,63)
• InChIKey: GUEVTWIVXOUOMU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.11
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90962647) is methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC(=CC)C(NC(=O)C1CCCO1)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C(C)N(CC)C(=O)C(NC(=O)OC)C(C)(C)C)cc2)c2ccccc2)cc1.

What is the InChIKey of methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GUEVTWIVXOUOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N7O8/c1-9-36(10-2)42(53-46(60)41-20-16-30-65-41)47(61)57-29-15-19-40(57)45(59)52-38-27-23-35(24-28-38)32-55(39-17-13-12-14-18-39)31-34-21-25-37(26-22-34)51-44(58)33(4)56(11-3)48(62)43(50(5,6)7)54-49(63)64-8/h9-10,12-14,17-18,21-28,33,40-43H,1,11,15-16,19-20,29-32H2,2-8H3,(H,51,58)(H,52,59)(H,53,60)(H,54,63).

What are the key properties of methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 892.11 g/mol, XLogP of 6.57, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90962647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).