2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate

C33H41N7O2S — CID 142505242

About 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate

2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (PubChem CID 142505242) has the molecular formula C33H41N7O2S and a molecular weight of 599.81 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate.

Molecular Properties

• Compound Name: 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
• PubChem CID: 142505242
• Molecular Formula: C33H41N7O2S
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.30
• IUPAC Name: 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
• SMILES: [H]/N=C(\N)SCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(C(C)=O)c5)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C33H41N7O2S/c1-20(34)5-3-6-22-15-24(21(2)41)17-25(16-22)30-18-26-19-40(33(42)39-31(26)38-30)28-11-9-23(10-12-28)29-8-4-7-27(37-29)13-14-43-32(35)36/h9-12,15-20,27,29,37H,3-8,13-14,34H2,1-2H3,(H3,35,36)(H,38,39,42)/t20-,27-,29-/m0/s1
• InChIKey: SBSNIBYYPJLEQS-UZEWVABRSA-N
• XLogP: 5.45
• TPSA: 155.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The IUPAC name of 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (CID 142505242) is 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate.

What is the SMILES notation for 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The canonical SMILES for 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate is [H]/N=C(\N)SCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(C(C)=O)c5)[nH]c4nc3=O)cc2)N1.

What is the InChIKey of 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The InChIKey is SBSNIBYYPJLEQS-UZEWVABRSA-N. The full InChI is InChI=1S/C33H41N7O2S/c1-20(34)5-3-6-22-15-24(21(2)41)17-25(16-22)30-18-26-19-40(33(42)39-31(26)38-30)28-11-9-23(10-12-28)29-8-4-7-27(37-29)13-14-43-32(35)36/h9-12,15-20,27,29,37H,3-8,13-14,34H2,1-2H3,(H3,35,36)(H,38,39,42)/t20-,27-,29-/m0/s1.

What are the key properties of 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate has a molecular weight of 599.81 g/mol, XLogP of 5.45, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-6-[4-[6-[3-acetyl-5-[(4S)-4-aminopentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate is sourced from PubChem (CID 142505242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).