5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C39H47BFN3O6 — CID 177380599

IUPAC5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C39H47BFN3O6/c1-23(2)17-34(40-49-33-21-26-20-32(38(26,3)4)39(33,5)50-40)44-37(47)30(19-24-11-7-6-8-12-24)43-36(46)28-18-25(15-16-29(28)41)22-48-31-14-10-9-13-27(31)35(42)45/h6-16,18,23,26,30,32-34H,17,19-22H2,1-5H3,(H2,42,45)(H,43,46)(H,44,47)/t26-,30-,32-,33+,34-,39-/m0/s1
InChIKeyCLVFEJZELCYMSI-HBIDYGJWSA-N
MW683.63 g/mol
LogP5.64
Rot. Bonds13

About 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 177380599) has the molecular formula C39H47BFN3O6 and a molecular weight of 683.63 g/mol. Its IUPAC name is 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID177380599
Molecular FormulaC39H47BFN3O6
Molecular Weight683.63 g/mol
Exact Mass683.35
IUPAC Name5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C39H47BFN3O6/c1-23(2)17-34(40-49-33-21-26-20-32(38(26,3)4)39(33,5)50-40)44-37(47)30(19-24-11-7-6-8-12-24)43-36(46)28-18-25(15-16-29(28)41)22-48-31-14-10-9-13-27(31)35(42)45/h6-16,18,23,26,30,32-34H,17,19-22H2,1-5H3,(H2,42,45)(H,43,46)(H,44,47)/t26-,30-,32-,33+,34-,39-/m0/s1
InChIKeyCLVFEJZELCYMSI-HBIDYGJWSA-N
XLogP5.64
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.63
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 177380599) is 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is CLVFEJZELCYMSI-HBIDYGJWSA-N. The full InChI is InChI=1S/C39H47BFN3O6/c1-23(2)17-34(40-49-33-21-26-20-32(38(26,3)4)39(33,5)50-40)44-37(47)30(19-24-11-7-6-8-12-24)43-36(46)28-18-25(15-16-29(28)41)22-48-31-14-10-9-13-27(31)35(42)45/h6-16,18,23,26,30,32-34H,17,19-22H2,1-5H3,(H2,42,45)(H,43,46)(H,44,47)/t26-,30-,32-,33+,34-,39-/m0/s1.
What are the key properties of 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 683.63 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carbamoylphenoxy)methyl]-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 177380599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).