methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate

C35H45FN4O7 — CID 163762835

About methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 163762835) has the molecular formula C35H45FN4O7 and a molecular weight of 652.76 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate
• PubChem CID: 163762835
• Molecular Formula: C35H45FN4O7
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.33
• IUPAC Name: methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate
• SMILES: C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)N1C[C@](C)(Oc2nc3ccccc3nc2C(F)(C=C)C=C)C[C@H]1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C35H45FN4O7/c1-9-19-45-25-17-14-18-26(25)46-32(43)39-28(33(4,5)6)30(41)40-21-34(7,20-24(40)31(42)44-8)47-29-27(35(36,10-2)11-3)37-22-15-12-13-16-23(22)38-29/h9-13,15-16,24-26,28H,1-3,14,17-21H2,4-8H3,(H,39,43)/t24-,25+,26+,28+,34+/m0/s1
• InChIKey: LZRLYKGKZJFDKE-MUYORADESA-N
• XLogP: 5.34
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate (CID 163762835) is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate is C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)N1C[C@](C)(Oc2nc3ccccc3nc2C(F)(C=C)C=C)C[C@H]1C(=O)OC)C(C)(C)C.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?

The InChIKey is LZRLYKGKZJFDKE-MUYORADESA-N. The full InChI is InChI=1S/C35H45FN4O7/c1-9-19-45-25-17-14-18-26(25)46-32(43)39-28(33(4,5)6)30(41)40-21-34(7,20-24(40)31(42)44-8)47-29-27(35(36,10-2)11-3)37-22-15-12-13-16-23(22)38-29/h9-13,15-16,24-26,28H,1-3,14,17-21H2,4-8H3,(H,39,43)/t24-,25+,26+,28+,34+/m0/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 652.76 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]-4-[3-(3-fluoropenta-1,4-dien-3-yl)quinoxalin-2-yl]oxy-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 163762835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).