ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate

C30H39N5O5 — CID 18405087

About ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate

ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate (PubChem CID 18405087) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate
• PubChem CID: 18405087
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N(c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)c(C)c1)C(C)C
• InChI: InChI=1S/C30H39N5O5/c1-8-39-26(36)19-33-28(37)35(20(2)3)25-16-13-22(21(4)18-25)10-9-17-32-24-14-11-23(12-15-24)27(31)34-29(38)40-30(5,6)7/h11-16,18,20,32H,8,17,19H2,1-7H3,(H,33,37)(H2,31,34,38)
• InChIKey: LBVVCQKHYWDAQJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 135.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate?

The IUPAC name of ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate (CID 18405087) is ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(c1ccc(C#CCNc2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)c(C)c1)C(C)C.

What is the InChIKey of ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate?

The InChIKey is LBVVCQKHYWDAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-8-39-26(36)19-33-28(37)35(20(2)3)25-16-13-22(21(4)18-25)10-9-17-32-24-14-11-23(12-15-24)27(31)34-29(38)40-30(5,6)7/h11-16,18,20,32H,8,17,19H2,1-7H3,(H,33,37)(H2,31,34,38).

What are the key properties of ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate?

ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate has a molecular weight of 549.67 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate is sourced from PubChem (CID 18405087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).