tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate

C22H35BN4O5S — CID 99867145

About tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 99867145) has the molecular formula C22H35BN4O5S and a molecular weight of 478.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 99867145
• Molecular Formula: C22H35BN4O5S
• Molecular Weight: 478.42 g/mol
• Exact Mass: 478.24
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C22H35BN4O5S/c1-14(26-19(29)30-20(2,3)4)17(28)27-10-9-16(13-27)33-18-24-11-15(12-25-18)23-31-21(5,6)22(7,8)32-23/h11-12,14,16H,9-10,13H2,1-8H3,(H,26,29)/t14-,16-/m0/s1
• InChIKey: HKPBKBKNZZUJJN-HOCLYGCPSA-N
• XLogP: 2.38
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate (CID 99867145) is tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate?

The InChIKey is HKPBKBKNZZUJJN-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H35BN4O5S/c1-14(26-19(29)30-20(2,3)4)17(28)27-10-9-16(13-27)33-18-24-11-15(12-25-18)23-31-21(5,6)22(7,8)32-23/h11-12,14,16H,9-10,13H2,1-8H3,(H,26,29)/t14-,16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 478.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 99867145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).