[(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate

About [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70300266) has the molecular formula C36H53BN4O6 and a molecular weight of 648.65 g/mol. Its IUPAC name is [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name	[(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID	70300266
Molecular Formula	C36H53BN4O6
Molecular Weight	648.65 g/mol
Exact Mass	648.41
IUPAC Name	[(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILES	CN1CCCCCCCCC[C@@H](B2OC3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)NC(=O)C2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChI	InChI=1S/C36H53BN4O6/c1-35(2)26-18-29(35)36(3)30(19-26)46-37(47-36)31-16-10-8-6-5-7-9-13-17-39(4)33(43)41-23-27(20-28(41)32(42)38-31)45-34(44)40-21-24-14-11-12-15-25(24)22-40/h11-12,14-15,26-31H,5-10,13,16-23H2,1-4H3,(H,38,42)/t26-,27-,28?,29-,30?,31+,36-/m1/s1
InChIKey	BTUGAAWQMHEXIP-LBGVZKQFSA-N
XLogP	5.52
TPSA	100.65 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70300266) is [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate is CN1CCCCCCCCC[C@@H](B2OC3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)NC(=O)C2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is BTUGAAWQMHEXIP-LBGVZKQFSA-N. The full InChI is InChI=1S/C36H53BN4O6/c1-35(2)26-18-29(35)36(3)30(19-26)46-37(47-36)31-16-10-8-6-5-7-9-13-17-39(4)33(43)41-23-27(20-28(41)32(42)38-31)45-34(44)40-21-24-14-11-12-15-25(24)22-40/h11-12,14-15,26-31H,5-10,13,16-23H2,1-4H3,(H,38,42)/t26-,27-,28?,29-,30?,31+,36-/m1/s1.

What are the key properties of [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 648.65 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70300266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).