(3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C25H34F5N7O9 — CID 71500225

About (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71500225) has the molecular formula C25H34F5N7O9 and a molecular weight of 671.58 g/mol. Its IUPAC name is (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 71500225
• Molecular Formula: C25H34F5N7O9
• Molecular Weight: 671.58 g/mol
• Exact Mass: 671.23
• IUPAC Name: (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NC[C@@H](F)[C@H](F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H33F2N7O7.C2HF3O2/c24-13(11-30-19(35)14(26)7-4-8-29-23(27)28)18(25)21(37)31-15(10-17(33)34)20(36)32-16(22(38)39)9-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-16,18H,4,7-11,26H2,(H,30,35)(H,31,37)(H,32,36)(H,33,34)(H,38,39)(H4,27,28,29);(H,6,7)/t13-,14+,15+,16+,18+;/m1./s1
• InChIKey: SEOSVAZQJSVXSO-IOHPWOOESA-N
• XLogP: -1.44
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.58
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	9
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)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 71500225) is (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCC[C@H](N)C(=O)NC[C@@H](F)[C@H](F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SEOSVAZQJSVXSO-IOHPWOOESA-N. The full InChI is InChI=1S/C23H33F2N7O7.C2HF3O2/c24-13(11-30-19(35)14(26)7-4-8-29-23(27)28)18(25)21(37)31-15(10-17(33)34)20(36)32-16(22(38)39)9-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-16,18H,4,7-11,26H2,(H,30,35)(H,31,37)(H,32,36)(H,33,34)(H,38,39)(H4,27,28,29);(H,6,7)/t13-,14+,15+,16+,18+;/m1./s1.

What are the key properties of (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 671.58 g/mol, XLogP of -1.44, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R,3R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-difluorobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71500225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).