(2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride

C30H37ClN10O9 — CID 174553506

About (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride

(2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride (PubChem CID 174553506) has the molecular formula C30H37ClN10O9 and a molecular weight of 717.14 g/mol. Its IUPAC name is (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride
• PubChem CID: 174553506
• Molecular Formula: C30H37ClN10O9
• Molecular Weight: 717.14 g/mol
• Exact Mass: 716.24
• IUPAC Name: (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride
• SMILES: CC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.[Cl-].[H+]
• InChI: InChI=1S/C22H25N7O5.C8H11N3O4.ClH/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31;1-5(12)11-7(8(14)15)3-2-6(13)4-10-9;/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29);4,7H,2-3H2,1H3,(H,11,12)(H,14,15);1H/t11?,15-;7-;/m00./s1
• InChIKey: YTGRTQWTWRZEBS-DFTHCPGZSA-N
• XLogP: -2.29
• TPSA: 327.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.14
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride?

The IUPAC name of (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride (CID 174553506) is (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride.

What is the SMILES notation for (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride?

The canonical SMILES for (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride is CC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.[Cl-].[H+].

What is the InChIKey of (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride?

The InChIKey is YTGRTQWTWRZEBS-DFTHCPGZSA-N. The full InChI is InChI=1S/C22H25N7O5.C8H11N3O4.ClH/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31;1-5(12)11-7(8(14)15)3-2-6(13)4-10-9;/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29);4,7H,2-3H2,1H3,(H,11,12)(H,14,15);1H/t11?,15-;7-;/m00./s1.

What are the key properties of (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride?

(2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride has a molecular weight of 717.14 g/mol, XLogP of -2.29, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride is sourced from PubChem (CID 174553506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).