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]-3-phenoxybenzamide

C38H45BN2O5 — CID 45255687

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]-3-phenoxybenzamide

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]-3-phenoxybenzamide (PubChem CID 45255687) has the molecular formula C38H45BN2O5 and a molecular weight of 620.60 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]-3-phenoxybenzamide.

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]-3-phenoxybenzamide
• PubChem CID: 45255687
• Molecular Formula: C38H45BN2O5
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.34
• 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]-3-phenoxybenzamide
• SMILES: CC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@H](CC3CCC3)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(Oc4ccccc4)c3)O[C@@H]1C2
• InChI: InChI=1S/C38H45BN2O5/c1-37(2)28-23-32(37)38(3)33(24-28)45-39(46-38)34(21-26-14-10-15-26)41-36(43)31(20-25-12-6-4-7-13-25)40-35(42)27-16-11-19-30(22-27)44-29-17-8-5-9-18-29/h4-9,11-13,16-19,22,26,28,31-34H,10,14-15,20-21,23-24H2,1-3H3,(H,40,42)(H,41,43)/t28-,31+,32-,33-,34+,38+/m1/s1
• InChIKey: AEYLGYHBHKINJF-QFYRBREMSA-N
• XLogP: 6.76
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-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]-3-phenoxybenzamide?

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]-3-phenoxybenzamide (CID 45255687) 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]-3-phenoxybenzamide.

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]-3-phenoxybenzamide?

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]-3-phenoxybenzamide is CC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@H](CC3CCC3)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(Oc4ccccc4)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]-3-phenoxybenzamide?

The InChIKey is AEYLGYHBHKINJF-QFYRBREMSA-N. The full InChI is InChI=1S/C38H45BN2O5/c1-37(2)28-23-32(37)38(3)33(24-28)45-39(46-38)34(21-26-14-10-15-26)41-36(43)31(20-25-12-6-4-7-13-25)40-35(42)27-16-11-19-30(22-27)44-29-17-8-5-9-18-29/h4-9,11-13,16-19,22,26,28,31-34H,10,14-15,20-21,23-24H2,1-3H3,(H,40,42)(H,41,43)/t28-,31+,32-,33-,34+,38+/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]-3-phenoxybenzamide?

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]-3-phenoxybenzamide has a molecular weight of 620.60 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-phenoxybenzamide is sourced from PubChem (CID 45255687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).