2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

About 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (PubChem CID 163749865) has the molecular formula C36H51BF2N4O5 and a molecular weight of 668.63 g/mol. Its IUPAC name is 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name	2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
PubChem CID	163749865
Molecular Formula	C36H51BF2N4O5
Molecular Weight	668.63 g/mol
Exact Mass	668.39
IUPAC Name	2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILES	CC(C(C#N)C(=O)N1CCO[C@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1)C(C)(C)N1CCC(F)(F)C1
InChI	InChI=1S/C36H51BF2N4O5/c1-23(34(4,5)43-13-12-36(38,39)22-43)27(20-40)32(45)42-14-15-46-26(21-42)19-31(44)41-30(16-24-10-8-7-9-11-24)37-47-29-18-25-17-28(33(25,2)3)35(29,6)48-37/h7-11,23,25-30H,12-19,21-22H2,1-6H3,(H,41,44)/t23?,25-,26+,27?,28-,29+,30-,35-/m0/s1
InChIKey	LPBVLYGLWNNUTJ-XBBTWLFXSA-N
XLogP	4.49
TPSA	104.13 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The IUPAC name of 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (CID 163749865) is 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The canonical SMILES for 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is CC(C(C#N)C(=O)N1CCO[C@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1)C(C)(C)N1CCC(F)(F)C1.

What is the InChIKey of 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The InChIKey is LPBVLYGLWNNUTJ-XBBTWLFXSA-N. The full InChI is InChI=1S/C36H51BF2N4O5/c1-23(34(4,5)43-13-12-36(38,39)22-43)27(20-40)32(45)42-14-15-46-26(21-42)19-31(44)41-30(16-24-10-8-7-9-11-24)37-47-29-18-25-17-28(33(25,2)3)35(29,6)48-37/h7-11,23,25-30H,12-19,21-22H2,1-6H3,(H,41,44)/t23?,25-,26+,27?,28-,29+,30-,35-/m0/s1.

What are the key properties of 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide has a molecular weight of 668.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is sourced from PubChem (CID 163749865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).