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

C28H39N7O5 — CID 66670431

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

(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid (PubChem CID 66670431) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
• PubChem CID: 66670431
• Molecular Formula: C28H39N7O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.30
• IUPAC Name: (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C28H39N7O5/c1-4-21-26(37)34(2)22-16-30-28(33-24(22)35(21)18-9-5-6-10-18)32-19-13-12-17(15-23(19)40-3)25(36)31-20(27(38)39)11-7-8-14-29/h12-13,15-16,18,20-21H,4-11,14,29H2,1-3H3,(H,31,36)(H,38,39)(H,30,32,33)/t20-,21+/m0/s1
• InChIKey: IYKOYCYQTNCZCB-LEWJYISDSA-N
• XLogP: 3.04
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.04
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 (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid (CID 66670431) is (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid.

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

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

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

The InChIKey is IYKOYCYQTNCZCB-LEWJYISDSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-4-21-26(37)34(2)22-16-30-28(33-24(22)35(21)18-9-5-6-10-18)32-19-13-12-17(15-23(19)40-3)25(36)31-20(27(38)39)11-7-8-14-29/h12-13,15-16,18,20-21H,4-11,14,29H2,1-3H3,(H,31,36)(H,38,39)(H,30,32,33)/t20-,21+/m0/s1.

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

(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid has a molecular weight of 553.66 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid is sourced from PubChem (CID 66670431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).