[(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid

C30H44BN3O10 — CID 24812753

About [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid

[(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid (PubChem CID 24812753) has the molecular formula C30H44BN3O10 and a molecular weight of 617.51 g/mol. Its IUPAC name is [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid.

Molecular Properties

• Compound Name: [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid
• PubChem CID: 24812753
• Molecular Formula: C30H44BN3O10
• Molecular Weight: 617.51 g/mol
• Exact Mass: 617.31
• IUPAC Name: [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1COCCCCCCC[C@H](B(O)O)OC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C30H44BN3O10/c1-30(2,3)44-28(37)32-23-19-41-14-10-6-4-5-7-13-25(31(39)40)43-27(36)24-15-22(18-34(24)26(23)35)42-29(38)33-16-20-11-8-9-12-21(20)17-33/h8-9,11-12,22-25,39-40H,4-7,10,13-19H2,1-3H3,(H,32,37)/t22-,23+,24+,25-/m1/s1
• InChIKey: YWOBWMOFNSNZNV-WSOYEBOPSA-N
• XLogP: 2.30
• TPSA: 164.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

The IUPAC name of [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid (CID 24812753) is [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid.

What is the SMILES notation for [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

The canonical SMILES for [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid is CC(C)(C)OC(=O)N[C@H]1COCCCCCCC[C@H](B(O)O)OC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

The InChIKey is YWOBWMOFNSNZNV-WSOYEBOPSA-N. The full InChI is InChI=1S/C30H44BN3O10/c1-30(2,3)44-28(37)32-23-19-41-14-10-6-4-5-7-13-25(31(39)40)43-27(36)24-15-22(18-34(24)26(23)35)42-29(38)33-16-20-11-8-9-12-21(20)17-33/h8-9,11-12,22-25,39-40H,4-7,10,13-19H2,1-3H3,(H,32,37)/t22-,23+,24+,25-/m1/s1.

What are the key properties of [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid?

[(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid has a molecular weight of 617.51 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,13S,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-5,14-dioxa-1-azabicyclo[14.3.0]nonadecan-13-yl]boronic acid is sourced from PubChem (CID 24812753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).