(2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid

C27H41N5O5 — CID 72549037

About (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 72549037) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 72549037
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN2CCC[C@@H]2C(=O)O)cc1OC
• InChI: InChI=1S/C27H41N5O5/c1-4-7-20(11-14-33)30-25-22(18(2)29-27(28)31-25)16-19-9-10-21(17-24(19)36-3)37-15-6-13-32-12-5-8-23(32)26(34)35/h9-10,17,20,23,33H,4-8,11-16H2,1-3H3,(H,34,35)(H3,28,29,30,31)/t20-,23+/m0/s1
• InChIKey: RAOIMTPEPSLKEC-NZQKXSOJSA-N
• XLogP: 3.25
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid (CID 72549037) is (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN2CCC[C@@H]2C(=O)O)cc1OC.

What is the InChIKey of (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RAOIMTPEPSLKEC-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-4-7-20(11-14-33)30-25-22(18(2)29-27(28)31-25)16-19-9-10-21(17-24(19)36-3)37-15-6-13-32-12-5-8-23(32)26(34)35/h9-10,17,20,23,33H,4-8,11-16H2,1-3H3,(H,34,35)(H3,28,29,30,31)/t20-,23+/m0/s1.

What are the key properties of (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of 3.25, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 72549037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).