[(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride

C35H45BClN3O4 — CID 86577216

About [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride

[(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride (PubChem CID 86577216) has the molecular formula C35H45BClN3O4 and a molecular weight of 618.03 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride
• PubChem CID: 86577216
• Molecular Formula: C35H45BClN3O4
• Molecular Weight: 618.03 g/mol
• Exact Mass: 617.32
• IUPAC Name: [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride
• SMILES: CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccc2ccccc2c1)C(=O)N[C@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C35H44BN3O4.ClH/c1-21(2)30(38-32(40)27(37)18-22-15-16-23-11-9-10-14-25(23)17-22)33(41)39-31(24-12-7-6-8-13-24)36-42-29-20-26-19-28(34(26,3)4)35(29,5)43-36;/h6-17,21,26-31H,18-20,37H2,1-5H3,(H,38,40)(H,39,41);1H/t26-,27+,28-,29+,30-,31-,35-;/m0./s1
• InChIKey: BKZOIVYDWMGFPV-KJMMLWIWSA-N
• XLogP: 1.26
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.03
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride?

The IUPAC name of [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride (CID 86577216) is [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride.

What is the SMILES notation for [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride?

The canonical SMILES for [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride is CC(C)[C@H](NC(=O)[C@H]([NH3+])Cc1ccc2ccccc2c1)C(=O)N[C@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1.[Cl-].

What is the InChIKey of [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride?

The InChIKey is BKZOIVYDWMGFPV-KJMMLWIWSA-N. The full InChI is InChI=1S/C35H44BN3O4.ClH/c1-21(2)30(38-32(40)27(37)18-22-15-16-23-11-9-10-14-25(23)17-22)33(41)39-31(24-12-7-6-8-13-24)36-42-29-20-26-19-28(34(26,3)4)35(29,5)43-36;/h6-17,21,26-31H,18-20,37H2,1-5H3,(H,38,40)(H,39,41);1H/t26-,27+,28-,29+,30-,31-,35-;/m0./s1.

What are the key properties of [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride?

[(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride has a molecular weight of 618.03 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 86577216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).