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

C25H42BN5O5 — CID 99884513

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

tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 99884513) has the molecular formula C25H42BN5O5 and a molecular weight of 503.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 99884513
• Molecular Formula: C25H42BN5O5
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.33
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
• InChI: InChI=1S/C25H42BN5O5/c1-16(2)19(29-22(33)34-23(3,4)5)20(32)31-12-11-18(15-31)30(10)21-27-13-17(14-28-21)26-35-24(6,7)25(8,9)36-26/h13-14,16,18-19H,11-12,15H2,1-10H3,(H,29,33)/t18-,19-/m0/s1
• InChIKey: UJZVGSNZIKRAQJ-OALUTQOASA-N
• XLogP: 2.36
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	2.36
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-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 99884513) is tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.

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

The InChIKey is UJZVGSNZIKRAQJ-OALUTQOASA-N. The full InChI is InChI=1S/C25H42BN5O5/c1-16(2)19(29-22(33)34-23(3,4)5)20(32)31-12-11-18(15-31)30(10)21-27-13-17(14-28-21)26-35-24(6,7)25(8,9)36-26/h13-14,16,18-19H,11-12,15H2,1-10H3,(H,29,33)/t18-,19-/m0/s1.

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

tert-butyl N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 503.45 g/mol, XLogP of 2.36, 6 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-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 99884513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).