(2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)

C35H54F9N9O12 — CID 71561857

About (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)

(2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 71561857) has the molecular formula C35H54F9N9O12 and a molecular weight of 963.85 g/mol. Its IUPAC name is (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 71561857
• Molecular Formula: C35H54F9N9O12
• Molecular Weight: 963.85 g/mol
• Exact Mass: 963.37
• IUPAC Name: (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)NCCCNCCCCCCCCCNC(=O)[C@@H](N)CCN=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H51N9O6.3C2HF3O2/c30-22(11-16-37-29(32)33)27(43)35-14-7-5-3-1-2-4-6-12-34-13-8-15-36-28(44)23(19-25(31)41)38-26(42)17-20-9-10-21(39)18-24(20)40;3*3-2(4,5)1(6)7/h9-10,18,22-23,34,39-40H,1-8,11-17,19,30H2,(H2,31,41)(H,35,43)(H,36,44)(H,38,42)(H4,32,33,37);3*(H,6,7)/t22-,23-;;;/m0.../s1
• InChIKey: PFRSDXNQTXHXLH-USLJDWOKSA-N
• XLogP: 0.83
• TPSA: 385.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.85
LogP ≤ 5	0.83
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid) (CID 71561857) is (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid) is NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)NCCCNCCCCCCCCCNC(=O)[C@@H](N)CCN=C(N)N.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 (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is PFRSDXNQTXHXLH-USLJDWOKSA-N. The full InChI is InChI=1S/C29H51N9O6.3C2HF3O2/c30-22(11-16-37-29(32)33)27(43)35-14-7-5-3-1-2-4-6-12-34-13-8-15-36-28(44)23(19-25(31)41)38-26(42)17-20-9-10-21(39)18-24(20)40;3*3-2(4,5)1(6)7/h9-10,18,22-23,34,39-40H,1-8,11-17,19,30H2,(H2,31,41)(H,35,43)(H,36,44)(H,38,42)(H4,32,33,37);3*(H,6,7)/t22-,23-;;;/m0.../s1.

What are the key properties of (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)?

(2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 963.85 g/mol, XLogP of 0.83, 24 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71561857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).