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

C40H58N8O6 — CID 59139956

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

cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 59139956) has the molecular formula C40H58N8O6 and a molecular weight of 746.95 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate
• PubChem CID: 59139956
• Molecular Formula: C40H58N8O6
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.45
• IUPAC Name: cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC(=O)N[C@@H](CC(C)C)C(=O)OC5CCCC5)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C40H58N8O6/c1-6-32-38(51)46(4)33-23-41-40(45-36(33)48(32)28-11-7-8-12-28)44-30-16-15-26(22-34(30)53-5)37(50)42-27-17-19-47(20-18-27)24-35(49)43-31(21-25(2)3)39(52)54-29-13-9-10-14-29/h15-16,22-23,25,27-29,31-32H,6-14,17-21,24H2,1-5H3,(H,42,50)(H,43,49)(H,41,44,45)/t31-,32+/m0/s1
• InChIKey: OOYHITYDHFSYCU-AJQTZOPKSA-N
• XLogP: 4.94
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate (CID 59139956) is cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate.

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

The canonical SMILES for cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CC(=O)N[C@@H](CC(C)C)C(=O)OC5CCCC5)CC4)cc3OC)nc2N1C1CCCC1.

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

The InChIKey is OOYHITYDHFSYCU-AJQTZOPKSA-N. The full InChI is InChI=1S/C40H58N8O6/c1-6-32-38(51)46(4)33-23-41-40(45-36(33)48(32)28-11-7-8-12-28)44-30-16-15-26(22-34(30)53-5)37(50)42-27-17-19-47(20-18-27)24-35(49)43-31(21-25(2)3)39(52)54-29-13-9-10-14-29/h15-16,22-23,25,27-29,31-32H,6-14,17-21,24H2,1-5H3,(H,42,50)(H,43,49)(H,41,44,45)/t31-,32+/m0/s1.

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

cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 746.95 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 59139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).