N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C26H31BN5O8- — CID 156687989

About N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 156687989) has the molecular formula C26H31BN5O8- and a molecular weight of 552.37 g/mol. Its IUPAC name is N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 156687989
• Molecular Formula: C26H31BN5O8-
• Molecular Weight: 552.37 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• SMILES: CNC(=O)C[C@]12CC(=O)O[B-](C(CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)(OC1=O)O2
• InChI: InChI=1S/C26H31BN5O8/c1-16(2)11-20(27-38-22(34)14-26(40-27,25(37)39-27)13-21(33)28-3)32-23(35)18(12-17-7-5-4-6-8-17)31-24(36)19-15-29-9-10-30-19/h4-10,15-16,18,20H,11-14H2,1-3H3,(H,28,33)(H,31,36)(H,32,35)/q-1/t18-,20?,26-,27?/m0/s1
• InChIKey: MZZUNTKQXSZIDA-IDQHMHLCSA-N
• XLogP: 0.22
• TPSA: 174.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.37
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 156687989) is N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CNC(=O)C[C@]12CC(=O)O[B-](C(CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)(OC1=O)O2.

What is the InChIKey of N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is MZZUNTKQXSZIDA-IDQHMHLCSA-N. The full InChI is InChI=1S/C26H31BN5O8/c1-16(2)11-20(27-38-22(34)14-26(40-27,25(37)39-27)13-21(33)28-3)32-23(35)18(12-17-7-5-4-6-8-17)31-24(36)19-15-29-9-10-30-19/h4-10,15-16,18,20H,11-14H2,1-3H3,(H,28,33)(H,31,36)(H,32,35)/q-1/t18-,20?,26-,27?/m0/s1.

What are the key properties of N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 552.37 g/mol, XLogP of 0.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156687989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).