N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide

C27H35BN4O6 — CID 148501897

About N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide

N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide (PubChem CID 148501897) has the molecular formula C27H35BN4O6 and a molecular weight of 522.41 g/mol. Its IUPAC name is N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 148501897
• Molecular Formula: C27H35BN4O6
• Molecular Weight: 522.41 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)CC(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@@H](CC(=O)NC(C)C)O1
• InChI: InChI=1S/C27H35BN4O6/c1-17(2)12-20(28-37-24(27(36)38-28)15-25(34)31-18(3)4)14-23(33)21(13-19-8-6-5-7-9-19)32-26(35)22-16-29-10-11-30-22/h5-11,16-18,20-21,24H,12-15H2,1-4H3,(H,31,34)(H,32,35)/t20?,21-,24+/m0/s1
• InChIKey: MKUSPZMFNCSIJM-UFGQEVIHSA-N
• XLogP: 2.54
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
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 N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide (CID 148501897) is N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide is CC(C)CC(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@@H](CC(=O)NC(C)C)O1.

What is the InChIKey of N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The InChIKey is MKUSPZMFNCSIJM-UFGQEVIHSA-N. The full InChI is InChI=1S/C27H35BN4O6/c1-17(2)12-20(28-37-24(27(36)38-28)15-25(34)31-18(3)4)14-23(33)21(13-19-8-6-5-7-9-19)32-26(35)22-16-29-10-11-30-22/h5-11,16-18,20-21,24H,12-15H2,1-4H3,(H,31,34)(H,32,35)/t20?,21-,24+/m0/s1.

What are the key properties of N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide has a molecular weight of 522.41 g/mol, XLogP of 2.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 148501897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).