3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

C34H33ClF3N7O8 — CID 142232243

About 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 142232243) has the molecular formula C34H33ClF3N7O8 and a molecular weight of 760.13 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 142232243
• Molecular Formula: C34H33ClF3N7O8
• Molecular Weight: 760.13 g/mol
• Exact Mass: 759.20
• IUPAC Name: 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3Cl)cc2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H32ClN7O6.C2HF3O2/c1-18(2)38-29-30(42)40(26(15-37-29)22-11-23(31(43)44)13-24(34)12-22)16-27(41)36-14-19-7-9-20(10-8-19)28(35)39-32(45)46-17-21-5-3-4-6-25(21)33;3-2(4,5)1(6)7/h3-13,15,18H,14,16-17,34H2,1-2H3,(H,36,41)(H,37,38)(H,43,44)(H2,35,39,45);(H,6,7)
• InChIKey: BHLJJMNDGKJYEW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 241.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.13
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	6
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 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 142232243) is 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is CC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3Cl)cc2)c1=O.O=C(O)C(F)(F)F.

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

The InChIKey is BHLJJMNDGKJYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O6.C2HF3O2/c1-18(2)38-29-30(42)40(26(15-37-29)22-11-23(31(43)44)13-24(34)12-22)16-27(41)36-14-19-7-9-20(10-8-19)28(35)39-32(45)46-17-21-5-3-4-6-25(21)33;3-2(4,5)1(6)7/h3-13,15,18H,14,16-17,34H2,1-2H3,(H,36,41)(H,37,38)(H,43,44)(H2,35,39,45);(H,6,7).

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

3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 760.13 g/mol, XLogP of 4.66, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[[4-[(Z)-N'-[(2-chlorophenyl)methoxycarbonyl]carbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).