ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

C34H36ClN7O6 — CID 57487816

About ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (PubChem CID 57487816) has the molecular formula C34H36ClN7O6 and a molecular weight of 674.16 g/mol. Its IUPAC name is ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
• PubChem CID: 57487816
• Molecular Formula: C34H36ClN7O6
• Molecular Weight: 674.16 g/mol
• Exact Mass: 673.24
• IUPAC Name: ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
• SMILES: CCOC(=O)c1cc(N)cc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c1
• InChI: InChI=1S/C34H36ClN7O6/c1-4-47-33(45)25-14-24(15-26(36)16-25)28-29(35)40-31(39-20(2)3)32(44)42(28)18-27(43)38-17-21-10-12-23(13-11-21)30(37)41-34(46)48-19-22-8-6-5-7-9-22/h5-16,20H,4,17-19,36H2,1-3H3,(H,38,43)(H,39,40)(H2,37,41,46)
• InChIKey: FPVXEYSUWUQRQY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 193.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.16
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The IUPAC name of ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (CID 57487816) is ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

What is the SMILES notation for ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The canonical SMILES for ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is CCOC(=O)c1cc(N)cc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c1.

What is the InChIKey of ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The InChIKey is FPVXEYSUWUQRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN7O6/c1-4-47-33(45)25-14-24(15-26(36)16-25)28-29(35)40-31(39-20(2)3)32(44)42(28)18-27(43)38-17-21-10-12-23(13-11-21)30(37)41-34(46)48-19-22-8-6-5-7-9-22/h5-16,20H,4,17-19,36H2,1-3H3,(H,38,43)(H,39,40)(H2,37,41,46).

What are the key properties of ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate has a molecular weight of 674.16 g/mol, XLogP of 4.50, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-5-[3-chloro-6-oxo-1-[2-oxo-2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylamino]ethyl]-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 57487816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).