[(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate

C41H61BN4O8 — CID 59320052

About [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 59320052) has the molecular formula C41H61BN4O8 and a molecular weight of 748.77 g/mol. Its IUPAC name is [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59320052
• Molecular Formula: C41H61BN4O8
• Molecular Weight: 748.77 g/mol
• Exact Mass: 748.46
• IUPAC Name: [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@@H](B2OC3CC4CC(C4(C)C)C3(C)O2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C41H61BN4O8/c1-39(2,3)52-37(49)43-30-18-12-10-8-7-9-11-13-19-34(42-53-33-21-28-20-32(40(28,4)5)41(33,6)54-42)44-35(47)31-22-29(25-46(31)36(30)48)51-38(50)45-23-26-16-14-15-17-27(26)24-45/h14-17,28-34H,7-13,18-25H2,1-6H3,(H,43,49)(H,44,47)/t28?,29-,30+,31+,32?,33?,34+,41?/m1/s1
• InChIKey: KUDOMRFCPRXXPO-PEOVWYIASA-N
• XLogP: 6.28
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.77
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 59320052) is [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCCCCC[C@@H](B2OC3CC4CC(C4(C)C)C3(C)O2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is KUDOMRFCPRXXPO-PEOVWYIASA-N. The full InChI is InChI=1S/C41H61BN4O8/c1-39(2,3)52-37(49)43-30-18-12-10-8-7-9-11-13-19-34(42-53-33-21-28-20-32(40(28,4)5)41(33,6)54-42)44-35(47)31-22-29(25-46(31)36(30)48)51-38(50)45-23-26-16-14-15-17-27(26)24-45/h14-17,28-34H,7-13,18-25H2,1-6H3,(H,43,49)(H,44,47)/t28?,29-,30+,31+,32?,33?,34+,41?/m1/s1.

What are the key properties of [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 748.77 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).