N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide

C31H38BN5O5 — CID 174052369

About N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide (PubChem CID 174052369) has the molecular formula C31H38BN5O5 and a molecular weight of 571.49 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 174052369
• Molecular Formula: C31H38BN5O5
• Molecular Weight: 571.49 g/mol
• Exact Mass: 571.30
• IUPAC Name: N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@H](Cc4ncco4)NC(=O)c4cnccn4)O[C@@]3(C)[C@H]1C2
• InChI: InChI=1S/C31H38BN5O5/c1-30(2)21-16-24(30)31(3)25(17-21)41-32(42-31)26(11-7-10-20-8-5-4-6-9-20)37-28(38)22(18-27-35-14-15-40-27)36-29(39)23-19-33-12-13-34-23/h4-6,8-9,12-15,19,21-22,24-26H,7,10-11,16-18H2,1-3H3,(H,36,39)(H,37,38)/t21-,22-,24-,25+,26-,31-/m0/s1
• InChIKey: ZJBZUESYIPOUST-WEGNSSQSSA-N
• XLogP: 3.58
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	3.58
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)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide (CID 174052369) is N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@H](Cc4ncco4)NC(=O)c4cnccn4)O[C@@]3(C)[C@H]1C2.

What is the InChIKey of N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

The InChIKey is ZJBZUESYIPOUST-WEGNSSQSSA-N. The full InChI is InChI=1S/C31H38BN5O5/c1-30(2)21-16-24(30)31(3)25(17-21)41-32(42-31)26(11-7-10-20-8-5-4-6-9-20)37-28(38)22(18-27-35-14-15-40-27)36-29(39)23-19-33-12-13-34-23/h4-6,8-9,12-15,19,21-22,24-26H,7,10-11,16-18H2,1-3H3,(H,36,39)(H,37,38)/t21-,22-,24-,25+,26-,31-/m0/s1.

What are the key properties of N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide?

N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide has a molecular weight of 571.49 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174052369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).