N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C57H66BN9O9 — CID 140767453

About N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 140767453) has the molecular formula C57H66BN9O9 and a molecular weight of 1032.02 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 140767453
• Molecular Formula: C57H66BN9O9
• Molecular Weight: 1032.02 g/mol
• Exact Mass: 1031.51
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-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(Oc2ccc(C(=O)NCC[C@]34OB([C@@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)c5cnccn5)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1
• InChI: InChI=1S/C57H66BN9O9/c1-8-60-55(73)51-66-65-50(42-30-41(34(4)5)45(68)31-46(42)69)67(51)38-16-20-40(21-17-38)74-39-18-14-36(15-19-39)52(70)62-23-22-57-47-28-37(56(47,6)7)29-48(57)75-58(76-57)49(26-33(2)3)64-53(71)43(27-35-12-10-9-11-13-35)63-54(72)44-32-59-24-25-61-44/h9-21,24-25,30-34,37,43,47-49,68-69H,8,22-23,26-29H2,1-7H3,(H,60,73)(H,62,70)(H,63,72)(H,64,71)/t37-,43-,47-,48-,49+,57+/m0/s1
• InChIKey: FKDRSZFMPBLKCD-ZPNGEZIXSA-N
• XLogP: 7.74
• TPSA: 241.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.02
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	6
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-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 140767453) is N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-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(Oc2ccc(C(=O)NCC[C@]34OB([C@@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)c5cnccn5)O[C@H]3C[C@@H]3C[C@H]4C3(C)C)cc2)cc1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is FKDRSZFMPBLKCD-ZPNGEZIXSA-N. The full InChI is InChI=1S/C57H66BN9O9/c1-8-60-55(73)51-66-65-50(42-30-41(34(4)5)45(68)31-46(42)69)67(51)38-16-20-40(21-17-38)74-39-18-14-36(15-19-39)52(70)62-23-22-57-47-28-37(56(47,6)7)29-48(57)75-58(76-57)49(26-33(2)3)64-53(71)43(27-35-12-10-9-11-13-35)63-54(72)44-32-59-24-25-61-44/h9-21,24-25,30-34,37,43,47-49,68-69H,8,22-23,26-29H2,1-7H3,(H,60,73)(H,62,70)(H,63,72)(H,64,71)/t37-,43-,47-,48-,49+,57+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 1032.02 g/mol, XLogP of 7.74, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[(1S,2R,6S,8S)-2-[2-[[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]amino]ethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 140767453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).