(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid

C31H40N10O12S3 — CID 146651467

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146651467) has the molecular formula C31H40N10O12S3 and a molecular weight of 840.92 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146651467
• Molecular Formula: C31H40N10O12S3
• Molecular Weight: 840.92 g/mol
• Exact Mass: 840.20
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C31H40N10O12S3/c1-2-10-54-55-15-21(30(49)50)39-27(45)20(12-23(43)33-9-11-56(51,52)53)37-22(42)8-7-19(29(47)48)38-26(44)16-3-5-17(6-4-16)34-13-18-14-35-25-24(36-18)28(46)41-31(32)40-25/h3-6,14,19-21,34H,2,7-13,15H2,1H3,(H,33,43)(H,37,42)(H,38,44)(H,39,45)(H,47,48)(H,49,50)(H,51,52,53)(H3,32,35,40,41,46)/t19-,20-,21-/m0/s1
• InChIKey: PTDQITBWXSYCBV-ACRUOGEOSA-N
• XLogP: -0.89
• TPSA: 354.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.92
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid (CID 146651467) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid is CCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PTDQITBWXSYCBV-ACRUOGEOSA-N. The full InChI is InChI=1S/C31H40N10O12S3/c1-2-10-54-55-15-21(30(49)50)39-27(45)20(12-23(43)33-9-11-56(51,52)53)37-22(42)8-7-19(29(47)48)38-26(44)16-3-5-17(6-4-16)34-13-18-14-35-25-24(36-18)28(46)41-31(32)40-25/h3-6,14,19-21,34H,2,7-13,15H2,1H3,(H,33,43)(H,37,42)(H,38,44)(H,39,45)(H,47,48)(H,49,50)(H,51,52,53)(H3,32,35,40,41,46)/t19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 840.92 g/mol, XLogP of -0.89, 23 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-(propyldisulfanyl)ethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146651467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).