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

C27H46BN5O5 — CID 129460758

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

tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 129460758) has the molecular formula C27H46BN5O5 and a molecular weight of 531.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 129460758
• Molecular Formula: C27H46BN5O5
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.36
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
• SMILES: CC(C)N(C[C@@H]1CCCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C27H46BN5O5/c1-18(2)33(23-29-15-20(16-30-23)28-37-26(7,8)27(9,10)38-28)17-21-13-11-12-14-32(21)22(34)19(3)31-24(35)36-25(4,5)6/h15-16,18-19,21H,11-14,17H2,1-10H3,(H,31,35)/t19-,21-/m0/s1
• InChIKey: UHZGQOXSPJMCSM-FPOVZHCZSA-N
• XLogP: 3.28
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	3.28
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-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate (CID 129460758) is tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate is CC(C)N(C[C@@H]1CCCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is UHZGQOXSPJMCSM-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H46BN5O5/c1-18(2)33(23-29-15-20(16-30-23)28-37-26(7,8)27(9,10)38-28)17-21-13-11-12-14-32(21)22(34)19(3)31-24(35)36-25(4,5)6/h15-16,18-19,21H,11-14,17H2,1-10H3,(H,31,35)/t19-,21-/m0/s1.

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

tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 531.51 g/mol, XLogP of 3.28, 7 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-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 129460758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).