(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid

C26H31N9O8S — CID 137475213

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137475213) has the molecular formula C26H31N9O8S and a molecular weight of 629.66 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)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)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137475213
• Molecular Formula: C26H31N9O8S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.20
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCS)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C26H31N9O8S/c27-26-34-21-20(24(41)35-26)31-15(12-30-21)11-29-14-3-1-13(2-4-14)22(39)33-17(25(42)43)5-7-18(36)32-16(6-8-19(37)38)23(40)28-9-10-44/h1-4,12,16-17,29,44H,5-11H2,(H,28,40)(H,32,36)(H,33,39)(H,37,38)(H,42,43)(H3,27,30,34,35,41)/t16-,17-/m0/s1
• InChIKey: RLZLHNFDWGTSDA-IRXDYDNUSA-N
• XLogP: -0.73
• TPSA: 271.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_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)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)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)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid (CID 137475213) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)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)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)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)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCS)C(=O)O)cc3)nc2c(=O)[nH]1.

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

The InChIKey is RLZLHNFDWGTSDA-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H31N9O8S/c27-26-34-21-20(24(41)35-26)31-15(12-30-21)11-29-14-3-1-13(2-4-14)22(39)33-17(25(42)43)5-7-18(36)32-16(6-8-19(37)38)23(40)28-9-10-44/h1-4,12,16-17,29,44H,5-11H2,(H,28,40)(H,32,36)(H,33,39)(H,37,38)(H,42,43)(H3,27,30,34,35,41)/t16-,17-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 629.66 g/mol, XLogP of -0.73, 16 rotatable bonds, 9 hydrogen bond donors, and 12 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)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137475213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).