(2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C30H38N10O10 — CID 169443313

About (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 169443313) has the molecular formula C30H38N10O10 and a molecular weight of 698.69 g/mol. Its IUPAC name is (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 169443313
• Molecular Formula: C30H38N10O10
• Molecular Weight: 698.69 g/mol
• Exact Mass: 698.28
• IUPAC Name: (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC=O)C(=O)O)COO)C(=O)O)cc1
• InChI: InChI=1S/C30H38N10O10/c1-40(14-18-13-33-26-24(35-18)25(31)38-30(32)39-26)19-7-4-16(5-8-19)27(44)37-21(29(47)48)9-11-22(42)34-17(15-50-49)6-10-23(43)36-20(28(45)46)3-2-12-41/h4-5,7-8,12-13,17,20-21,49H,2-3,6,9-11,14-15H2,1H3,(H,34,42)(H,36,43)(H,37,44)(H,45,46)(H,47,48)(H4,31,32,33,38,39)/t17-,20-,21-/m0/s1
• InChIKey: SSSWWZRFQZWLPF-YYWHXJBOSA-N
• XLogP: -0.51
• TPSA: 315.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.69
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 169443313) is (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC=O)C(=O)O)COO)C(=O)O)cc1.

What is the InChIKey of (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is SSSWWZRFQZWLPF-YYWHXJBOSA-N. The full InChI is InChI=1S/C30H38N10O10/c1-40(14-18-13-33-26-24(35-18)25(31)38-30(32)39-26)19-7-4-16(5-8-19)27(44)37-21(29(47)48)9-11-22(42)34-17(15-50-49)6-10-23(43)36-20(28(45)46)3-2-12-41/h4-5,7-8,12-13,17,20-21,49H,2-3,6,9-11,14-15H2,1H3,(H,34,42)(H,36,43)(H,37,44)(H,45,46)(H,47,48)(H4,31,32,33,38,39)/t17-,20-,21-/m0/s1.

What are the key properties of (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 698.69 g/mol, XLogP of -0.51, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-5-[[(1S)-1-carboxy-4-oxobutyl]amino]-1-hydroperoxy-5-oxopentan-2-yl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169443313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).