(2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid

C26H34N10O6 — CID 10438247

About (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 10438247) has the molecular formula C26H34N10O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid
• PubChem CID: 10438247
• Molecular Formula: C26H34N10O6
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C26H34N10O6/c1-36(13-15-12-31-22-20(32-15)21(28)34-26(29)35-22)16-7-5-14(6-8-16)23(38)33-18(25(41)42)9-10-19(37)30-11-3-2-4-17(27)24(39)40/h5-8,12,17-18H,2-4,9-11,13,27H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H,41,42)(H4,28,29,31,34,35)/t17-,18+/m0/s1
• InChIKey: CLZYYSADWQNCNF-ZWKOTPCHSA-N
• XLogP: -0.12
• TPSA: 265.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid (CID 10438247) is (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid?

The InChIKey is CLZYYSADWQNCNF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H34N10O6/c1-36(13-15-12-31-22-20(32-15)21(28)34-26(29)35-22)16-7-5-14(6-8-16)23(38)33-18(25(41)42)9-10-19(37)30-11-3-2-4-17(27)24(39)40/h5-8,12,17-18H,2-4,9-11,13,27H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H,41,42)(H4,28,29,31,34,35)/t17-,18+/m0/s1.

What are the key properties of (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid?

(2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid has a molecular weight of 582.62 g/mol, XLogP of -0.12, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 10438247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).