N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C54H69BN10O8 — CID 140767454

About N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 140767454) has the molecular formula C54H69BN10O8 and a molecular weight of 997.02 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 140767454
• Molecular Formula: C54H69BN10O8
• Molecular Weight: 997.02 g/mol
• Exact Mass: 996.54
• IUPAC Name: N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-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(CN2CCC(C(=O)N3CCC4(CC3)OB([C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC4(C)C)CC2)cc1
• InChI: InChI=1S/C54H69BN10O8/c1-8-57-51(70)48-62-61-47(41-30-40(35(4)5)44(66)31-45(41)67)65(48)39-16-14-37(15-17-39)33-63-24-18-38(19-25-63)52(71)64-26-20-54(21-27-64)53(6,7)72-55(73-54)46(28-34(2)3)60-49(68)42(29-36-12-10-9-11-13-36)59-50(69)43-32-56-22-23-58-43/h9-17,22-23,30-32,34-35,38,42,46,66-67H,8,18-21,24-29,33H2,1-7H3,(H,57,70)(H,59,69)(H,60,68)/t42-,46-/m0/s1
• InChIKey: AZDWOPDVEDXTAS-HCQHVFLSSA-N
• XLogP: 6.01
• TPSA: 226.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.02
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 140767454) is N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-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-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-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(CN2CCC(C(=O)N3CCC4(CC3)OB([C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)OC4(C)C)CC2)cc1.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is AZDWOPDVEDXTAS-HCQHVFLSSA-N. The full InChI is InChI=1S/C54H69BN10O8/c1-8-57-51(70)48-62-61-47(41-30-40(35(4)5)44(66)31-45(41)67)65(48)39-16-14-37(15-17-39)33-63-24-18-38(19-25-63)52(71)64-26-20-54(21-27-64)53(6,7)72-55(73-54)46(28-34(2)3)60-49(68)42(29-36-12-10-9-11-13-36)59-50(69)43-32-56-22-23-58-43/h9-17,22-23,30-32,34-35,38,42,46,66-67H,8,18-21,24-29,33H2,1-7H3,(H,57,70)(H,59,69)(H,60,68)/t42-,46-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 997.02 g/mol, XLogP of 6.01, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-[8-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]-4,4-dimethyl-1,3-dioxa-8-aza-2-boraspiro[4.5]decan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 140767454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).