N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C51H66BN9O8 — CID 136666750

About N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 136666750) has the molecular formula C51H66BN9O8 and a molecular weight of 943.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 136666750
• Molecular Formula: C51H66BN9O8
• Molecular Weight: 943.96 g/mol
• Exact Mass: 943.51
• IUPAC Name: N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NCCCCCCC2(C)OB([C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC2(C)C)cc1
• InChI: InChI=1S/C51H66BN9O8/c1-9-54-49(67)45-60-59-44(38-29-37(33(4)5)41(62)30-42(38)63)61(45)36-21-19-35(20-22-36)46(64)56-24-16-11-10-15-23-51(8)50(6,7)68-52(69-51)43(27-32(2)3)58-47(65)39(28-34-17-13-12-14-18-34)57-48(66)40-31-53-25-26-55-40/h12-14,17-22,25-26,29-33,39,43,62-63H,9-11,15-16,23-24,27-28H2,1-8H3,(H,54,67)(H,56,64)(H,57,66)(H,58,65)/t39-,43-,51?/m0/s1
• InChIKey: REECPOSZXMEOBJ-SZGMEHIKSA-N
• XLogP: 6.87
• TPSA: 231.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	943.96
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 136666750) is N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NCCCCCCC2(C)OB([C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC2(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is REECPOSZXMEOBJ-SZGMEHIKSA-N. The full InChI is InChI=1S/C51H66BN9O8/c1-9-54-49(67)45-60-59-44(38-29-37(33(4)5)41(62)30-42(38)63)61(45)36-21-19-35(20-22-36)46(64)56-24-16-11-10-15-23-51(8)50(6,7)68-52(69-51)43(27-32(2)3)58-47(65)39(28-34-17-13-12-14-18-34)57-48(66)40-31-53-25-26-55-40/h12-14,17-22,25-26,29-33,39,43,62-63H,9-11,15-16,23-24,27-28H2,1-8H3,(H,54,67)(H,56,64)(H,57,66)(H,58,65)/t39-,43-,51?/m0/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 943.96 g/mol, XLogP of 6.87, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-[4-[6-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]amino]hexyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 136666750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).