bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)

C33H59N9O27S — CID 175006848

About bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)

bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 175006848) has the molecular formula C33H59N9O27S and a molecular weight of 1045.94 g/mol. Its IUPAC name is bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

• Compound Name: bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
• PubChem CID: 175006848
• Molecular Formula: C33H59N9O27S
• Molecular Weight: 1045.94 g/mol
• Exact Mass: 1045.32
• IUPAC Name: bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
• SMILES: NC(CS)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/2C6H14N4O2.3C6H8O7.C3H7NO2S/c2*7-4(5(11)12)2-1-3-10-6(8)9;3*7-3(8)1-6(13,5(11)12)2-4(9)10;4-2(1-7)3(5)6/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,7H,1,4H2,(H,5,6)
• InChIKey: DNKGIKGEGNGQIA-UHFFFAOYSA-N
• XLogP: -7.51
• TPSA: 715.15 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.94
LogP ≤ 5	-7.51
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)?

The IUPAC name of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 175006848) is bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid).

What is the SMILES notation for bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)?

The canonical SMILES for bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid) is NC(CS)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)?

The InChIKey is DNKGIKGEGNGQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14N4O2.3C6H8O7.C3H7NO2S/c2*7-4(5(11)12)2-1-3-10-6(8)9;3*7-3(8)1-6(13,5(11)12)2-4(9)10;4-2(1-7)3(5)6/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,7H,1,4H2,(H,5,6).

What are the key properties of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)?

bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 1045.94 g/mol, XLogP of -7.51, 27 rotatable bonds, 23 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 175006848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).