tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate

C32H37N5O5 — CID 67030965

About tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate

tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate (PubChem CID 67030965) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate
• PubChem CID: 67030965
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1nc(NC(=O)c2ccc(CN3CCCC3)cc2)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21
• InChI: InChI=1S/C32H37N5O5/c1-31(2,3)42-30(40)37-24-19-25(29(39)34-32(4,5)23-11-7-6-8-12-23)41-26(24)27(35-37)33-28(38)22-15-13-21(14-16-22)20-36-17-9-10-18-36/h6-8,11-16,19H,9-10,17-18,20H2,1-5H3,(H,34,39)(H,33,35,38)
• InChIKey: PURXGHYTENLICN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate (CID 67030965) is tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(NC(=O)c2ccc(CN3CCCC3)cc2)c2oc(C(=O)NC(C)(C)c3ccccc3)cc21.

What is the InChIKey of tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate?

The InChIKey is PURXGHYTENLICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-31(2,3)42-30(40)37-24-19-25(29(39)34-32(4,5)23-11-7-6-8-12-23)41-26(24)27(35-37)33-28(38)22-15-13-21(14-16-22)20-36-17-9-10-18-36/h6-8,11-16,19H,9-10,17-18,20H2,1-5H3,(H,34,39)(H,33,35,38).

What are the key properties of tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate?

tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(2-phenylpropan-2-ylcarbamoyl)-3-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]furo[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 67030965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).