tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate

C32H40N4O6S — CID 166555386

About tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate

tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate (PubChem CID 166555386) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate
• PubChem CID: 166555386
• Molecular Formula: C32H40N4O6S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.27
• IUPAC Name: tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CCOCCNC(=O)OC(C)(C)C)csc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C32H40N4O6S/c1-23(24-9-6-5-7-10-24)19-26(37)35-15-12-32(40,13-16-35)21-36-22-34-27-25(20-43-28(27)29(36)38)11-8-17-41-18-14-33-30(39)42-31(2,3)4/h5-7,9-10,20,22-23,40H,12-19,21H2,1-4H3,(H,33,39)/t23-/m1/s1
• InChIKey: LQYPULGMQIKBDM-HSZRJFAPSA-N
• XLogP: 3.90
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate (CID 166555386) is tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CCOCCNC(=O)OC(C)(C)C)csc3c2=O)CC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate?

The InChIKey is LQYPULGMQIKBDM-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-23(24-9-6-5-7-10-24)19-26(37)35-15-12-32(40,13-16-35)21-36-22-34-27-25(20-43-28(27)29(36)38)11-8-17-41-18-14-33-30(39)42-31(2,3)4/h5-7,9-10,20,22-23,40H,12-19,21H2,1-4H3,(H,33,39)/t23-/m1/s1.

What are the key properties of tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate?

tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate has a molecular weight of 608.76 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxothieno[3,2-d]pyrimidin-7-yl]prop-2-ynoxy]ethyl]carbamate is sourced from PubChem (CID 166555386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).