(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid

C28H33F3N8O6 — CID 87983409

About (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid

(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid (PubChem CID 87983409) has the molecular formula C28H33F3N8O6 and a molecular weight of 634.62 g/mol. Its IUPAC name is (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid
• PubChem CID: 87983409
• Molecular Formula: C28H33F3N8O6
• Molecular Weight: 634.62 g/mol
• Exact Mass: 634.25
• IUPAC Name: (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(C[C@H](C(=O)N[C@@H](CC(=O)O)/C(=N/[C@@H](CCCN=C(N)N)C(N)=O)OC(=O)C(F)(F)F)c2ccccc2)cc1
• InChI: InChI=1S/C28H33F3N8O6/c29-28(30,31)26(44)45-25(39-19(23(34)42)7-4-12-37-27(35)36)20(14-21(40)41)38-24(43)18(16-5-2-1-3-6-16)13-15-8-10-17(11-9-15)22(32)33/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H3,32,33)(H2,34,42)(H,38,43)(H,40,41)(H4,35,36,37)/b39-25-/t18-,19-,20-/m0/s1
• InChIKey: GIIVCODEZZRSCT-VANCXWHASA-N
• XLogP: 0.67
• TPSA: 262.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.62
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The IUPAC name of (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid (CID 87983409) is (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid is [H]/N=C(\N)c1ccc(C[C@H](C(=O)N[C@@H](CC(=O)O)/C(=N/[C@@H](CCCN=C(N)N)C(N)=O)OC(=O)C(F)(F)F)c2ccccc2)cc1.

What is the InChIKey of (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The InChIKey is GIIVCODEZZRSCT-VANCXWHASA-N. The full InChI is InChI=1S/C28H33F3N8O6/c29-28(30,31)26(44)45-25(39-19(23(34)42)7-4-12-37-27(35)36)20(14-21(40)41)38-24(43)18(16-5-2-1-3-6-16)13-15-8-10-17(11-9-15)22(32)33/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H3,32,33)(H2,34,42)(H,38,43)(H,40,41)(H4,35,36,37)/b39-25-/t18-,19-,20-/m0/s1.

What are the key properties of (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid?

(3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid has a molecular weight of 634.62 g/mol, XLogP of 0.67, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]imino-3-[[(2S)-3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-4-(2,2,2-trifluoroacetyl)oxybutanoic acid is sourced from PubChem (CID 87983409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).