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

C22H27N5O6 — CID 135480180

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

(2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 135480180) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 135480180
• Molecular Formula: C22H27N5O6
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.20
• IUPAC Name: (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
• SMILES: CC1Nc2nc(N)[nH]c(=O)c2CC1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C22H27N5O6/c1-11-14(10-15-18(24-11)26-22(23)27-20(15)31)7-4-12-2-5-13(6-3-12)19(30)25-16(21(32)33)8-9-17(28)29/h2-3,5-6,11,14,16H,4,7-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t11?,14?,16-/m0/s1
• InChIKey: AJHWNAIYIXWOHA-INORYPFCSA-N
• XLogP: 1.01
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 135480180) is (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is CC1Nc2nc(N)[nH]c(=O)c2CC1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.

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

The InChIKey is AJHWNAIYIXWOHA-INORYPFCSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-11-14(10-15-18(24-11)26-22(23)27-20(15)31)7-4-12-2-5-13(6-3-12)19(30)25-16(21(32)33)8-9-17(28)29/h2-3,5-6,11,14,16H,4,7-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t11?,14?,16-/m0/s1.

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

(2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 457.49 g/mol, XLogP of 1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135480180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).