(2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid

C21H26N6O6 — CID 135544291

About (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 135544291) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 135544291
• Molecular Formula: C21H26N6O6
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)CC(CNCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C21H26N6O6/c22-21-26-17-14(19(31)27-21)7-12(10-24-17)9-23-8-11-1-3-13(4-2-11)18(30)25-15(20(32)33)5-6-16(28)29/h1-4,12,15,23H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t12?,15-/m0/s1
• InChIKey: OFPXXQYFPHYOHK-CVRLYYSRSA-N
• XLogP: -0.23
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	-0.23
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-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid (CID 135544291) is (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)CC(CNCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.

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

The InChIKey is OFPXXQYFPHYOHK-CVRLYYSRSA-N. The full InChI is InChI=1S/C21H26N6O6/c22-21-26-17-14(19(31)27-21)7-12(10-24-17)9-23-8-11-1-3-13(4-2-11)18(30)25-15(20(32)33)5-6-16(28)29/h1-4,12,15,23H,5-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t12?,15-/m0/s1.

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

(2S)-2-[[4-[[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 458.48 g/mol, XLogP of -0.23, 10 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-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135544291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).