methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate

C34H48F3N5O8Si — CID 175451397

About methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate

methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate (PubChem CID 175451397) has the molecular formula C34H48F3N5O8Si and a molecular weight of 739.86 g/mol. Its IUPAC name is methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate
• PubChem CID: 175451397
• Molecular Formula: C34H48F3N5O8Si
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.32
• IUPAC Name: methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate
• SMILES: C=CCC(C(=O)OC)N(C(=O)C(F)(F)F)c1cc(NC(=O)OC)ccc1-c1cn(COCC[Si](C)(C)C)c([C@H](CC=C)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C34H48F3N5O8Si/c1-11-13-24(40-32(46)50-33(3,4)5)28-39-25(20-41(28)21-49-17-18-51(8,9)10)23-16-15-22(38-31(45)48-7)19-27(23)42(30(44)34(35,36)37)26(14-12-2)29(43)47-6/h11-12,15-16,19-20,24,26H,1-2,13-14,17-18,21H2,3-10H3,(H,38,45)(H,40,46)/t24-,26?/m0/s1
• InChIKey: RRNSWAXDNPFLBB-QSAPEBAKSA-N
• XLogP: 7.20
• TPSA: 150.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate?

The IUPAC name of methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate (CID 175451397) is methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate.

What is the SMILES notation for methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate?

The canonical SMILES for methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate is C=CCC(C(=O)OC)N(C(=O)C(F)(F)F)c1cc(NC(=O)OC)ccc1-c1cn(COCC[Si](C)(C)C)c([C@H](CC=C)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate?

The InChIKey is RRNSWAXDNPFLBB-QSAPEBAKSA-N. The full InChI is InChI=1S/C34H48F3N5O8Si/c1-11-13-24(40-32(46)50-33(3,4)5)28-39-25(20-41(28)21-49-17-18-51(8,9)10)23-16-15-22(38-31(45)48-7)19-27(23)42(30(44)34(35,36)37)26(14-12-2)29(43)47-6/h11-12,15-16,19-20,24,26H,1-2,13-14,17-18,21H2,3-10H3,(H,38,45)(H,40,46)/t24-,26?/m0/s1.

What are the key properties of methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate?

methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate has a molecular weight of 739.86 g/mol, XLogP of 7.20, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate is sourced from PubChem (CID 175451397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).