N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide

C37H50BN3O6 — CID 59267333

About N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide

N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 59267333) has the molecular formula C37H50BN3O6 and a molecular weight of 643.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 59267333
• Molecular Formula: C37H50BN3O6
• Molecular Weight: 643.63 g/mol
• Exact Mass: 643.38
• IUPAC Name: N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide
• SMILES: CC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@H](CC3CCC3)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(O)c(CN4CCOCC4)c3)O[C@@H]1C2
• InChI: InChI=1S/C37H50BN3O6/c1-36(2)28-21-31(36)37(3)32(22-28)46-38(47-37)33(19-25-10-7-11-25)40-35(44)29(18-24-8-5-4-6-9-24)39-34(43)26-12-13-30(42)27(20-26)23-41-14-16-45-17-15-41/h4-6,8-9,12-13,20,25,28-29,31-33,42H,7,10-11,14-19,21-23H2,1-3H3,(H,39,43)(H,40,44)/t28-,29+,31-,32-,33+,37+/m1/s1
• InChIKey: QSEMJVFETVIIGN-MGZNMSCLSA-N
• XLogP: 4.51
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide (CID 59267333) is N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide is CC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@H](CC3CCC3)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(O)c(CN4CCOCC4)c3)O[C@@H]1C2.

What is the InChIKey of N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?

The InChIKey is QSEMJVFETVIIGN-MGZNMSCLSA-N. The full InChI is InChI=1S/C37H50BN3O6/c1-36(2)28-21-31(36)37(3)32(22-28)46-38(47-37)33(19-25-10-7-11-25)40-35(44)29(18-24-8-5-4-6-9-24)39-34(43)26-12-13-30(42)27(20-26)23-41-14-16-45-17-15-41/h4-6,8-9,12-13,20,25,28-29,31-33,42H,7,10-11,14-19,21-23H2,1-3H3,(H,39,43)(H,40,44)/t28-,29+,31-,32-,33+,37+/m1/s1.

What are the key properties of N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?

N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 643.63 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 59267333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).