(2S)-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]-5,5-dimethylhexanoic acid

C35H52N8O5 — CID 66670507

About (2S)-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]-5,5-dimethylhexanoic acid

(2S)-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]-5,5-dimethylhexanoic acid (PubChem CID 66670507) has the molecular formula C35H52N8O5 and a molecular weight of 664.85 g/mol. Its IUPAC name is (2S)-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]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-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]-5,5-dimethylhexanoic acid
• PubChem CID: 66670507
• Molecular Formula: C35H52N8O5
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.41
• IUPAC Name: (2S)-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]-5,5-dimethylhexanoic acid
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C(C[C@H](N)C(=O)O)C(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C35H52N8O5/c1-7-26-32(45)41(5)27-20-37-34(40-30(27)43(26)23-10-8-9-11-23)39-25-13-12-21(18-28(25)48-6)31(44)38-22-14-16-42(17-15-22)29(35(2,3)4)19-24(36)33(46)47/h12-13,18,20,22-24,26,29H,7-11,14-17,19,36H2,1-6H3,(H,38,44)(H,46,47)(H,37,39,40)/t24-,26+,29?/m0/s1
• InChIKey: GNWJVKPNWTYGFY-OFVILPMDSA-N
• XLogP: 4.14
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-5,5-dimethylhexanoic acid?

The IUPAC name of (2S)-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]-5,5-dimethylhexanoic acid (CID 66670507) is (2S)-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]-5,5-dimethylhexanoic acid.

What is the SMILES notation for (2S)-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]-5,5-dimethylhexanoic acid?

The canonical SMILES for (2S)-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]-5,5-dimethylhexanoic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C(C[C@H](N)C(=O)O)C(C)(C)C)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of (2S)-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]-5,5-dimethylhexanoic acid?

The InChIKey is GNWJVKPNWTYGFY-OFVILPMDSA-N. The full InChI is InChI=1S/C35H52N8O5/c1-7-26-32(45)41(5)27-20-37-34(40-30(27)43(26)23-10-8-9-11-23)39-25-13-12-21(18-28(25)48-6)31(44)38-22-14-16-42(17-15-22)29(35(2,3)4)19-24(36)33(46)47/h12-13,18,20,22-24,26,29H,7-11,14-17,19,36H2,1-6H3,(H,38,44)(H,46,47)(H,37,39,40)/t24-,26+,29?/m0/s1.

What are the key properties of (2S)-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]-5,5-dimethylhexanoic acid?

(2S)-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]-5,5-dimethylhexanoic acid has a molecular weight of 664.85 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 66670507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).