(2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride

C28H45BClN3O6 — CID 162339323

About (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride

(2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride (PubChem CID 162339323) has the molecular formula C28H45BClN3O6 and a molecular weight of 565.95 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride
• PubChem CID: 162339323
• Molecular Formula: C28H45BClN3O6
• Molecular Weight: 565.95 g/mol
• Exact Mass: 565.31
• IUPAC Name: (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride
• SMILES: COc1ccc(CC(=O)NC[C@H](N)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1OC.Cl
• InChI: InChI=1S/C28H44BN3O6.ClH/c1-16(2)10-24(29-37-23-14-18-13-22(27(18,3)4)28(23,5)38-29)32-26(34)19(30)15-31-25(33)12-17-8-9-20(35-6)21(11-17)36-7;/h8-9,11,16,18-19,22-24H,10,12-15,30H2,1-7H3,(H,31,33)(H,32,34);1H/t18-,19-,22-,23+,24-,28-;/m0./s1
• InChIKey: NZKDVGOPJPXYIA-IPKRUQEESA-N
• XLogP: 2.91
• TPSA: 121.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.95
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride?

The IUPAC name of (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride (CID 162339323) is (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride is COc1ccc(CC(=O)NC[C@H](N)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1OC.Cl.

What is the InChIKey of (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride?

The InChIKey is NZKDVGOPJPXYIA-IPKRUQEESA-N. The full InChI is InChI=1S/C28H44BN3O6.ClH/c1-16(2)10-24(29-37-23-14-18-13-22(27(18,3)4)28(23,5)38-29)32-26(34)19(30)15-31-25(33)12-17-8-9-20(35-6)21(11-17)36-7;/h8-9,11,16,18-19,22-24H,10,12-15,30H2,1-7H3,(H,31,33)(H,32,34);1H/t18-,19-,22-,23+,24-,28-;/m0./s1.

What are the key properties of (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride?

(2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride has a molecular weight of 565.95 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[(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]propanamide;hydrochloride is sourced from PubChem (CID 162339323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).