tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate

C27H45BN4O5S — CID 99884726

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 99884726) has the molecular formula C27H45BN4O5S and a molecular weight of 548.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 99884726
• Molecular Formula: C27H45BN4O5S
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.32
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C27H45BN4O5S/c1-18(2)21(31-24(34)35-25(3,4)5)22(33)32-14-11-10-12-20(32)13-15-38-23-29-16-19(17-30-23)28-36-26(6,7)27(8,9)37-28/h16-18,20-21H,10-15H2,1-9H3,(H,31,34)/t20-,21+/m1/s1
• InChIKey: FLQZQVTURVBBJJ-RTWAWAEBSA-N
• XLogP: 4.19
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.19
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)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate (CID 99884726) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is FLQZQVTURVBBJJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H45BN4O5S/c1-18(2)21(31-24(34)35-25(3,4)5)22(33)32-14-11-10-12-20(32)13-15-38-23-29-16-19(17-30-23)28-36-26(6,7)27(8,9)37-28/h16-18,20-21H,10-15H2,1-9H3,(H,31,34)/t20-,21+/m1/s1.

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

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 548.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 99884726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).