(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid

C31H44N8O5 — CID 66670410

About (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid

(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid (PubChem CID 66670410) has the molecular formula C31H44N8O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
• PubChem CID: 66670410
• Molecular Formula: C31H44N8O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.34
• IUPAC Name: (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@@H](N)C(=O)O)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C31H44N8O5/c1-4-24-29(41)37(2)25-18-33-31(36-27(25)39(24)21-7-5-6-8-21)35-23-10-9-19(17-26(23)44-3)28(40)34-20-11-14-38(15-12-20)16-13-22(32)30(42)43/h9-10,17-18,20-22,24H,4-8,11-16,32H2,1-3H3,(H,34,40)(H,42,43)(H,33,35,36)/t22-,24-/m1/s1
• InChIKey: FTFPGRZDFRDKEA-ISKFKSNPSA-N
• XLogP: 2.73
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid?

The IUPAC name of (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid (CID 66670410) is (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid.

What is the SMILES notation for (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid?

The canonical SMILES for (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC[C@@H](N)C(=O)O)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid?

The InChIKey is FTFPGRZDFRDKEA-ISKFKSNPSA-N. The full InChI is InChI=1S/C31H44N8O5/c1-4-24-29(41)37(2)25-18-33-31(36-27(25)39(24)21-7-5-6-8-21)35-23-10-9-19(17-26(23)44-3)28(40)34-20-11-14-38(15-12-20)16-13-22(32)30(42)43/h9-10,17-18,20-22,24H,4-8,11-16,32H2,1-3H3,(H,34,40)(H,42,43)(H,33,35,36)/t22-,24-/m1/s1.

What are the key properties of (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid?

(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid has a molecular weight of 608.74 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 66670410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).