(2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C20H22N6O7 — CID 135450844

About (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135450844) has the molecular formula C20H22N6O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135450844
• Molecular Formula: C20H22N6O7
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.15
• IUPAC Name: (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)CC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N2
• InChI: InChI=1S/C20H22N6O7/c21-20-25-15-12(18(31)26-20)7-10(17(30)24-15)8-22-11-3-1-9(2-4-11)16(29)23-13(19(32)33)5-6-14(27)28/h1-4,10,13,22H,5-8H2,(H,23,29)(H,27,28)(H,32,33)(H4,21,24,25,26,30,31)/t10?,13-/m0/s1
• InChIKey: OGQYTBYSLHJGKK-HQVZTVAUSA-N
• XLogP: -0.38
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 135450844) is (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)CC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C(=O)N2.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is OGQYTBYSLHJGKK-HQVZTVAUSA-N. The full InChI is InChI=1S/C20H22N6O7/c21-20-25-15-12(18(31)26-20)7-10(17(30)24-15)8-22-11-3-1-9(2-4-11)16(29)23-13(19(32)33)5-6-14(27)28/h1-4,10,13,22H,5-8H2,(H,23,29)(H,27,28)(H,32,33)(H4,21,24,25,26,30,31)/t10?,13-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 458.43 g/mol, XLogP of -0.38, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135450844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).