benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C38H56F3N7O8 — CID 127032305

About benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 127032305) has the molecular formula C38H56F3N7O8 and a molecular weight of 795.90 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 127032305
• Molecular Formula: C38H56F3N7O8
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.41
• IUPAC Name: benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)N(C)CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1)C(C)C
• InChI: InChI=1S/C36H55N7O6.C2HF3O2/c1-24(2)21-29(30(44)22-31(45)39-19-18-26-13-8-6-9-14-26)40-34(47)32(25(3)4)42-33(46)28(17-12-20-43(5)35(37)38)41-36(48)49-23-27-15-10-7-11-16-27;3-2(4,5)1(6)7/h6-11,13-16,24-25,28-30,32,44H,12,17-23H2,1-5H3,(H3,37,38)(H,39,45)(H,40,47)(H,41,48)(H,42,46);(H,6,7)/t28-,29-,30-,32-;/m0./s1
• InChIKey: WUDBJGJDTZQDTE-WWHFNQSESA-N
• XLogP: 3.30
• TPSA: 236.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.90
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 127032305) is benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N(C)CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is WUDBJGJDTZQDTE-WWHFNQSESA-N. The full InChI is InChI=1S/C36H55N7O6.C2HF3O2/c1-24(2)21-29(30(44)22-31(45)39-19-18-26-13-8-6-9-14-26)40-34(47)32(25(3)4)42-33(46)28(17-12-20-43(5)35(37)38)41-36(48)49-23-27-15-10-7-11-16-27;3-2(4,5)1(6)7/h6-11,13-16,24-25,28-30,32,44H,12,17-23H2,1-5H3,(H3,37,38)(H,39,45)(H,40,47)(H,41,48)(H,42,46);(H,6,7)/t28-,29-,30-,32-;/m0./s1.

What are the key properties of benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 795.90 g/mol, XLogP of 3.30, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-[carbamimidoyl(methyl)amino]-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127032305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).