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

C27H44BN5O5 — CID 99884515

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

tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 99884515) has the molecular formula C27H44BN5O5 and a molecular weight of 529.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 99884515
• Molecular Formula: C27H44BN5O5
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1
• InChI: InChI=1S/C27H44BN5O5/c1-17(2)21(31-24(35)36-25(3,4)5)22(34)32-13-12-20(16-32)33(19-10-11-19)23-29-14-18(15-30-23)28-37-26(6,7)27(8,9)38-28/h14-15,17,19-21H,10-13,16H2,1-9H3,(H,31,35)/t20-,21-/m0/s1
• InChIKey: FANMLFNMVCSSFJ-SFTDATJTSA-N
• XLogP: 2.89
• 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	529.49
LogP ≤ 5	2.89
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-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 99884515) is tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1.

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

The InChIKey is FANMLFNMVCSSFJ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H44BN5O5/c1-17(2)21(31-24(35)36-25(3,4)5)22(34)32-13-12-20(16-32)33(19-10-11-19)23-29-14-18(15-30-23)28-37-26(6,7)27(8,9)38-28/h14-15,17,19-21H,10-13,16H2,1-9H3,(H,31,35)/t20-,21-/m0/s1.

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

tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 529.49 g/mol, XLogP of 2.89, 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-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 99884515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).