[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride

C37H47BClN3O4 — CID 158373198

About [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride

[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride (PubChem CID 158373198) has the molecular formula C37H47BClN3O4 and a molecular weight of 644.07 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride
• PubChem CID: 158373198
• Molecular Formula: C37H47BClN3O4
• Molecular Weight: 644.07 g/mol
• Exact Mass: 643.33
• IUPAC Name: [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride
• SMILES: CC1(C)C2CC3OB(C[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([NH3+])Cc4ccccc4)O[C@]3(C)C1C2.[Cl-]
• InChI: InChI=1S/C37H46BN3O4.ClH/c1-36(2)28-22-32(36)37(3)33(23-28)44-38(45-37)24-29(19-25-13-7-4-8-14-25)40-35(43)31(21-27-17-11-6-12-18-27)41-34(42)30(39)20-26-15-9-5-10-16-26;/h4-18,28-33H,19-24,39H2,1-3H3,(H,40,43)(H,41,42);1H/t28?,29-,30+,31+,32?,33?,37-;/m1./s1
• InChIKey: WEIVPVWWGNVTAW-HFSWDDOLSA-N
• XLogP: 1.03
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.07
LogP ≤ 5	1.03
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 [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride?

The IUPAC name of [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride (CID 158373198) is [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride.

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

The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride is CC1(C)C2CC3OB(C[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([NH3+])Cc4ccccc4)O[C@]3(C)C1C2.[Cl-].

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

The InChIKey is WEIVPVWWGNVTAW-HFSWDDOLSA-N. The full InChI is InChI=1S/C37H46BN3O4.ClH/c1-36(2)28-22-32(36)37(3)33(23-28)44-38(45-37)24-29(19-25-13-7-4-8-14-25)40-35(43)31(21-27-17-11-6-12-18-27)41-34(42)30(39)20-26-15-9-5-10-16-26;/h4-18,28-33H,19-24,39H2,1-3H3,(H,40,43)(H,41,42);1H/t28?,29-,30+,31+,32?,33?,37-;/m1./s1.

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

[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride has a molecular weight of 644.07 g/mol, XLogP of 1.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride is sourced from PubChem (CID 158373198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).