3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate

C46H40F4N8O11 — CID 158321289

About 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate

3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate (PubChem CID 158321289) has the molecular formula C46H40F4N8O11 and a molecular weight of 956.86 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate
• PubChem CID: 158321289
• Molecular Formula: C46H40F4N8O11
• Molecular Weight: 956.86 g/mol
• Exact Mass: 956.28
• IUPAC Name: 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate
• SMILES: O=C(OCc1c(F)cccc1F)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\NC(=O)OCc1c(F)cccc1F)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C32H31F2N7O6.C14H9F2NO5/c1-17(2)39-29-30(43)41(26(14-38-29)20-10-21(31(44)45)12-22(35)11-20)15-27(42)37-13-18-6-8-19(9-7-18)28(36)40-32(46)47-16-23-24(33)4-3-5-25(23)34;15-12-2-1-3-13(16)11(12)8-21-14(18)22-10-6-4-9(5-7-10)17(19)20/h3-12,14,17H,13,15-16,35H2,1-2H3,(H,37,42)(H,38,39)(H,44,45)(H2,36,40,46);1-7H,8H2
• InChIKey: GOWNMPMQMQWXHU-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 280.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.86
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate?

The IUPAC name of 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate (CID 158321289) is 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate?

The canonical SMILES for 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate is O=C(OCc1c(F)cccc1F)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\NC(=O)OCc1c(F)cccc1F)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate?

The InChIKey is GOWNMPMQMQWXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O6.C14H9F2NO5/c1-17(2)39-29-30(43)41(26(14-38-29)20-10-21(31(44)45)12-22(35)11-20)15-27(42)37-13-18-6-8-19(9-7-18)28(36)40-32(46)47-16-23-24(33)4-3-5-25(23)34;15-12-2-1-3-13(16)11(12)8-21-14(18)22-10-6-4-9(5-7-10)17(19)20/h3-12,14,17H,13,15-16,35H2,1-2H3,(H,37,42)(H,38,39)(H,44,45)(H2,36,40,46);1-7H,8H2.

What are the key properties of 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate?

3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate has a molecular weight of 956.86 g/mol, XLogP of 7.45, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[[4-[N-[(2,6-difluorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;(2,6-difluorophenyl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 158321289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).