[(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate

C40H59BN4O9 — CID 25152235

About [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 25152235) has the molecular formula C40H59BN4O9 and a molecular weight of 750.74 g/mol. Its IUPAC name is [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 25152235
• Molecular Formula: C40H59BN4O9
• Molecular Weight: 750.74 g/mol
• Exact Mass: 750.44
• IUPAC Name: [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1COCCCCCCC[C@H](B2OC3CC4CC(C4(C)C)C3(C)O2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C40H59BN4O9/c1-38(2,3)52-36(48)42-29-24-50-17-13-9-7-8-10-16-33(41-53-32-19-27-18-31(39(27,4)5)40(32,6)54-41)43-34(46)30-20-28(23-45(30)35(29)47)51-37(49)44-21-25-14-11-12-15-26(25)22-44/h11-12,14-15,27-33H,7-10,13,16-24H2,1-6H3,(H,42,48)(H,43,46)/t27?,28-,29?,30+,31?,32?,33-,40?/m1/s1
• InChIKey: PZKGYKOMNGUTGI-HQBHIZKJSA-N
• XLogP: 5.12
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 25152235) is [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)NC1COCCCCCCC[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 [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is PZKGYKOMNGUTGI-HQBHIZKJSA-N. The full InChI is InChI=1S/C40H59BN4O9/c1-38(2,3)52-36(48)42-29-24-50-17-13-9-7-8-10-16-33(41-53-32-19-27-18-31(39(27,4)5)40(32,6)54-41)43-34(46)30-20-28(23-45(30)35(29)47)51-37(49)44-21-25-14-11-12-15-26(25)22-44/h11-12,14-15,27-33H,7-10,13,16-24H2,1-6H3,(H,42,48)(H,43,46)/t27?,28-,29?,30+,31?,32?,33-,40?/m1/s1.

What are the key properties of [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 750.74 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,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)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25152235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).