ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate

C30H36N4O5 — CID 18404964

IUPACethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C30H36N4O5/c1-5-38-26(35)20-23-19-21(10-15-25(23)28(36)34-17-6-7-18-34)9-8-16-32-24-13-11-22(12-14-24)27(31)33-29(37)39-30(2,3)4/h10-15,19,32H,5-7,16-18,20H2,1-4H3,(H2,31,33,37)
InChIKeyXOFTXJMBCKFPLV-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate

ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate (PubChem CID 18404964) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
PubChem CID18404964
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Nameethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C30H36N4O5/c1-5-38-26(35)20-23-19-21(10-15-25(23)28(36)34-17-6-7-18-34)9-8-16-32-24-13-11-22(12-14-24)27(31)33-29(37)39-30(2,3)4/h10-15,19,32H,5-7,16-18,20H2,1-4H3,(H2,31,33,37)
InChIKeyXOFTXJMBCKFPLV-UHFFFAOYSA-N
XLogP4.13
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate (CID 18404964) is ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate is CCOC(=O)Cc1cc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)ccc1C(=O)N1CCCC1.
What is the InChIKey of ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate?
The InChIKey is XOFTXJMBCKFPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-5-38-26(35)20-23-19-21(10-15-25(23)28(36)34-17-6-7-18-34)9-8-16-32-24-13-11-22(12-14-24)27(31)33-29(37)39-30(2,3)4/h10-15,19,32H,5-7,16-18,20H2,1-4H3,(H2,31,33,37).
What are the key properties of ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate?
ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate has a molecular weight of 532.64 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate is sourced from PubChem (CID 18404964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).