5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid

C33H40N8O11S2 — CID 159041239

About 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid

5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid (PubChem CID 159041239) has the molecular formula C33H40N8O11S2 and a molecular weight of 788.86 g/mol. Its IUPAC name is 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid
• PubChem CID: 159041239
• Molecular Formula: C33H40N8O11S2
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.23
• IUPAC Name: 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid
• SMILES: CSSCC(CC(=O)C(CC(=O)O)NC(=O)C(N)CNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H40N8O11S2/c1-53-54-15-19(32(51)52)11-24(43)22(12-26(45)46)39-29(47)21(34)14-36-25(44)9-7-18(31(49)50)10-23(42)17-5-2-16(3-6-17)4-8-20-13-37-28-27(38-20)30(48)41-33(35)40-28/h2-3,5-6,13,18-19,21-22H,4,7-12,14-15,34H2,1H3,(H,36,44)(H,39,47)(H,45,46)(H,49,50)(H,51,52)(H3,35,37,40,41,48)
• InChIKey: XJJFUFYGMXUSQD-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 327.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The IUPAC name of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid (CID 159041239) is 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The canonical SMILES for 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid is CSSCC(CC(=O)C(CC(=O)O)NC(=O)C(N)CNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The InChIKey is XJJFUFYGMXUSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O11S2/c1-53-54-15-19(32(51)52)11-24(43)22(12-26(45)46)39-29(47)21(34)14-36-25(44)9-7-18(31(49)50)10-23(42)17-5-2-16(3-6-17)4-8-20-13-37-28-27(38-20)30(48)41-33(35)40-28/h2-3,5-6,13,18-19,21-22H,4,7-12,14-15,34H2,1H3,(H,36,44)(H,39,47)(H,45,46)(H,49,50)(H,51,52)(H3,35,37,40,41,48).

What are the key properties of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid?

5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid has a molecular weight of 788.86 g/mol, XLogP of 0.21, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(methyldisulfanyl)methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 159041239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).