N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride

C29H47BClN3O4 — CID 162339661

About N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride

N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride (PubChem CID 162339661) has the molecular formula C29H47BClN3O4 and a molecular weight of 547.98 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride
• PubChem CID: 162339661
• Molecular Formula: C29H47BClN3O4
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.33
• IUPAC Name: N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride
• SMILES: CCCCc1ccc(C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.Cl
• InChI: InChI=1S/C29H46BN3O4.ClH/c1-7-8-9-19-10-12-20(13-11-19)26(34)32-22(17-31)27(35)33-25(14-18(2)3)30-36-24-16-21-15-23(28(21,4)5)29(24,6)37-30;/h10-13,18,21-25H,7-9,14-17,31H2,1-6H3,(H,32,34)(H,33,35);1H/t21-,22-,23-,24+,25-,29-;/m0./s1
• InChIKey: JXKGRNYJEAGCDF-WCTSIEICSA-N
• XLogP: 4.31
• TPSA: 102.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride?

The IUPAC name of N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride (CID 162339661) is N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride.

What is the SMILES notation for N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride?

The canonical SMILES for N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride is CCCCc1ccc(C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.Cl.

What is the InChIKey of N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride?

The InChIKey is JXKGRNYJEAGCDF-WCTSIEICSA-N. The full InChI is InChI=1S/C29H46BN3O4.ClH/c1-7-8-9-19-10-12-20(13-11-19)26(34)32-22(17-31)27(35)33-25(14-18(2)3)30-36-24-16-21-15-23(28(21,4)5)29(24,6)37-30;/h10-13,18,21-25H,7-9,14-17,31H2,1-6H3,(H,32,34)(H,33,35);1H/t21-,22-,23-,24+,25-,29-;/m0./s1.

What are the key properties of N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride?

N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride has a molecular weight of 547.98 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride is sourced from PubChem (CID 162339661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).