(2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)

C34H51F9N8O13 — CID 71562115

About (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)

(2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 71562115) has the molecular formula C34H51F9N8O13 and a molecular weight of 950.81 g/mol. Its IUPAC name is (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 71562115
• Molecular Formula: C34H51F9N8O13
• Molecular Weight: 950.81 g/mol
• Exact Mass: 950.34
• IUPAC Name: (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: NC(N)=NCC[C@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H48N8O7.3C2HF3O2/c29-21(11-16-35-28(30)31)25(40)33-14-8-4-6-13-32-12-5-2-1-3-7-15-34-26(41)24(27(42)43)36-23(39)17-19-9-10-20(37)18-22(19)38;3*3-2(4,5)1(6)7/h9-10,18,21,24,32,37-38H,1-8,11-17,29H2,(H,33,40)(H,34,41)(H,36,39)(H,42,43)(H4,30,31,35);3*(H,6,7)/t21-,24+;;;/m0.../s1
• InChIKey: CLMNWTNDHQYMQH-CYGCNHGOSA-N
• XLogP: 1.04
• TPSA: 379.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.81
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid) (CID 71562115) is (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid) is NC(N)=NCC[C@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CLMNWTNDHQYMQH-CYGCNHGOSA-N. The full InChI is InChI=1S/C28H48N8O7.3C2HF3O2/c29-21(11-16-35-28(30)31)25(40)33-14-8-4-6-13-32-12-5-2-1-3-7-15-34-26(41)24(27(42)43)36-23(39)17-19-9-10-20(37)18-22(19)38;3*3-2(4,5)1(6)7/h9-10,18,21,24,32,37-38H,1-8,11-17,29H2,(H,33,40)(H,34,41)(H,36,39)(H,42,43)(H4,30,31,35);3*(H,6,7)/t21-,24+;;;/m0.../s1.

What are the key properties of (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid)?

(2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 950.81 g/mol, XLogP of 1.04, 23 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[7-[5-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]pentylamino]heptylamino]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-3-oxopropanoic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71562115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).