(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C26H39N11O8 — CID 137205718

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 137205718) has the molecular formula C26H39N11O8 and a molecular weight of 633.67 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 137205718
• Molecular Formula: C26H39N11O8
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.30
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C20H25N7O6.C6H14N4O2/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;7-4(5(11)12)2-1-3-10-6(8)9/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12?,13-;4-/m00/s1
• InChIKey: RXKTXPXLQBYFJQ-ZXEZFJQZSA-N
• XLogP: -1.81
• TPSA: 330.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	11
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)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 137205718) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is RXKTXPXLQBYFJQ-ZXEZFJQZSA-N. The full InChI is InChI=1S/C20H25N7O6.C6H14N4O2/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;7-4(5(11)12)2-1-3-10-6(8)9/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12?,13-;4-/m00/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 633.67 g/mol, XLogP of -1.81, 14 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137205718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).