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

C28H31N9O11 — CID 136635192

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 136635192) has the molecular formula C28H31N9O11 and a molecular weight of 669.61 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-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-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 136635192
• Molecular Formula: C28H31N9O11
• Molecular Weight: 669.61 g/mol
• Exact Mass: 669.21
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C28H31N9O11/c1-12(38)17(8-20(40)41)35-25(45)18(9-21(42)43)33-19(39)7-6-16(27(47)48)34-24(44)13-2-4-14(5-3-13)30-10-15-11-31-23-22(32-15)26(46)37-28(29)36-23/h2-5,11,16-18,30H,6-10H2,1H3,(H,33,39)(H,34,44)(H,35,45)(H,40,41)(H,42,43)(H,47,48)(H3,29,31,36,37,46)/t16-,17-,18?/m0/s1
• InChIKey: LPIHKXVONBNAOW-UBFHEZILSA-N
• XLogP: -1.62
• TPSA: 325.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-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-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 136635192) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-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-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-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-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

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

The InChIKey is LPIHKXVONBNAOW-UBFHEZILSA-N. The full InChI is InChI=1S/C28H31N9O11/c1-12(38)17(8-20(40)41)35-25(45)18(9-21(42)43)33-19(39)7-6-16(27(47)48)34-24(44)13-2-4-14(5-3-13)30-10-15-11-31-23-22(32-15)26(46)37-28(29)36-23/h2-5,11,16-18,30H,6-10H2,1H3,(H,33,39)(H,34,44)(H,35,45)(H,40,41)(H,42,43)(H,47,48)(H3,29,31,36,37,46)/t16-,17-,18?/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 669.61 g/mol, XLogP of -1.62, 17 rotatable bonds, 9 hydrogen bond donors, and 13 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-[[3-carboxy-1-[[(2S)-1-carboxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136635192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).