[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid

C31H49BN4O6 — CID 59320035

About [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid

[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid (PubChem CID 59320035) has the molecular formula C31H49BN4O6 and a molecular weight of 584.57 g/mol. Its IUPAC name is [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid.

Molecular Properties

• Compound Name: [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
• PubChem CID: 59320035
• Molecular Formula: C31H49BN4O6
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.37
• IUPAC Name: [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
• SMILES: CC(C)(C)CN[C@H]1CCCCCCCCC[C@@H](B(O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C31H49BN4O6/c1-31(2,3)21-33-25-15-9-7-5-4-6-8-10-16-27(32(40)41)34-28(37)26-17-24(20-36(26)29(25)38)42-30(39)35-18-22-13-11-12-14-23(22)19-35/h11-14,24-27,33,40-41H,4-10,15-21H2,1-3H3,(H,34,37)/t24-,25+,26+,27+/m1/s1
• InChIKey: SSCZFBVPWFMQHO-WKAQUBQDSA-N
• XLogP: 3.13
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
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 [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

The IUPAC name of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid (CID 59320035) is [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid.

What is the SMILES notation for [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

The canonical SMILES for [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid is CC(C)(C)CN[C@H]1CCCCCCCCC[C@@H](B(O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

The InChIKey is SSCZFBVPWFMQHO-WKAQUBQDSA-N. The full InChI is InChI=1S/C31H49BN4O6/c1-31(2,3)21-33-25-15-9-7-5-4-6-8-10-16-27(32(40)41)34-28(37)26-17-24(20-36(26)29(25)38)42-30(39)35-18-22-13-11-12-14-23(22)19-35/h11-14,24-27,33,40-41H,4-10,15-21H2,1-3H3,(H,34,37)/t24-,25+,26+,27+/m1/s1.

What are the key properties of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid has a molecular weight of 584.57 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-(2,2-dimethylpropylamino)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid is sourced from PubChem (CID 59320035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).