benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

About benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10327922) has the molecular formula C42H51BBrN3O6 and a molecular weight of 784.60 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name	benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID	10327922
Molecular Formula	C42H51BBrN3O6
Molecular Weight	784.60 g/mol
Exact Mass	783.31
IUPAC Name	benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES	CC1(C)[C@@H]2C[C@H]3OB([C@@H](CCCBr)NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OCc4ccccc4)C(c4ccccc4)c4ccccc4)O[C@@]3(C)[C@H]1C2
InChI	InChI=1S/C42H51BBrN3O6/c1-41(2)31-25-33(41)42(3)34(26-31)52-43(53-42)35(22-13-23-44)45-38(48)32-21-14-24-47(32)39(49)37(46-40(50)51-27-28-15-7-4-8-16-28)36(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-20,31-37H,13-14,21-27H2,1-3H3,(H,45,48)(H,46,50)/t31-,32-,33-,34+,35+,37+,42-/m0/s1
InChIKey	MSBBRRMARDTBJT-AWHBBROMSA-N
XLogP	7.03
TPSA	106.20 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.60
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10327922) is benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CC1(C)[C@@H]2C[C@H]3OB([C@@H](CCCBr)NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OCc4ccccc4)C(c4ccccc4)c4ccccc4)O[C@@]3(C)[C@H]1C2.

What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is MSBBRRMARDTBJT-AWHBBROMSA-N. The full InChI is InChI=1S/C42H51BBrN3O6/c1-41(2)31-25-33(41)42(3)34(26-31)52-43(53-42)35(22-13-23-44)45-38(48)32-21-14-24-47(32)39(49)37(46-40(50)51-27-28-15-7-4-8-16-28)36(29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-20,31-37H,13-14,21-27H2,1-3H3,(H,45,48)(H,46,50)/t31-,32-,33-,34+,35+,37+,42-/m0/s1.

What are the key properties of benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 784.60 g/mol, XLogP of 7.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10327922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).