(2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid

C24H29N9O5S2 — CID 159648572

About (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid

(2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid (PubChem CID 159648572) has the molecular formula C24H29N9O5S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid
• PubChem CID: 159648572
• Molecular Formula: C24H29N9O5S2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.17
• IUPAC Name: (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid
• SMILES: Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O)ccc43)cnc2n1
• InChI: InChI=1S/C24H29N9O5S2/c25-15(22(35)36)4-7-39-40-8-5-16(23(37)38)30-21(34)13-1-2-17-12(9-13)3-6-33(17)11-14-10-28-20-18(29-14)19(26)31-24(27)32-20/h1-2,9-10,15-16H,3-8,11,25H2,(H,30,34)(H,35,36)(H,37,38)(H4,26,27,28,31,32)/t15-,16-/m0/s1
• InChIKey: MRGQXMBJFARZOZ-HOTGVXAUSA-N
• XLogP: 0.90
• TPSA: 236.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid (CID 159648572) is (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid is Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O)ccc43)cnc2n1.

What is the InChIKey of (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid?

The InChIKey is MRGQXMBJFARZOZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H29N9O5S2/c25-15(22(35)36)4-7-39-40-8-5-16(23(37)38)30-21(34)13-1-2-17-12(9-13)3-6-33(17)11-14-10-28-20-18(29-14)19(26)31-24(27)32-20/h1-2,9-10,15-16H,3-8,11,25H2,(H,30,34)(H,35,36)(H,37,38)(H4,26,27,28,31,32)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid?

(2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid has a molecular weight of 587.69 g/mol, XLogP of 0.90, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid is sourced from PubChem (CID 159648572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).