1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide

C23H24BrN3O3 — CID 170557651

IUPAC1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide
SMILESC[C@H](CBr)C[C@@H](c1cc(C(N)=O)cc2oc3ccccc3c12)[C@H](O)NC1(C#N)CC1
InChIInChI=1S/C23H24BrN3O3/c1-13(11-24)8-17(22(29)27-23(12-25)6-7-23)16-9-14(21(26)28)10-19-20(16)15-4-2-3-5-18(15)30-19/h2-5,9-10,13,17,22,27,29H,6-8,11H2,1H3,(H2,26,28)/t13-,17-,22-/m0/s1
InChIKeyLSMCMFZVAIODNX-SRMJIJMDSA-N
MW470.37 g/mol
LogP4.15
Rot. Bonds8

About 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide

1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide (PubChem CID 170557651) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide
PubChem CID170557651
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide
SMILESC[C@H](CBr)C[C@@H](c1cc(C(N)=O)cc2oc3ccccc3c12)[C@H](O)NC1(C#N)CC1
InChIInChI=1S/C23H24BrN3O3/c1-13(11-24)8-17(22(29)27-23(12-25)6-7-23)16-9-14(21(26)28)10-19-20(16)15-4-2-3-5-18(15)30-19/h2-5,9-10,13,17,22,27,29H,6-8,11H2,1H3,(H2,26,28)/t13-,17-,22-/m0/s1
InChIKeyLSMCMFZVAIODNX-SRMJIJMDSA-N
XLogP4.15
TPSA112.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 170557652
ethane;1-propan-2-yldibenzofuran
CID 142343182
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
1-dibenzofuran-2-yl-2-methylpropan-1-one;ethane
CID 170789790
N-(1-cyano-1-cyclopropylethyl)-2-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]acetamide
CID 86789657
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
dibenzofuran-1-ylmethanediol
CID 155121478
2-cyano-N-dibenzofuran-1-ylacetamide
CID 168520368
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
N-dibenzofuran-2-yl-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8519906
1-(4-hydroxy-2-methylpentyl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]urea
CID 111455542
1-chloro-9-oxoxanthene-3-carboxylic acid
CID 141148517

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide (CID 170557651) is 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide is C[C@H](CBr)C[C@@H](c1cc(C(N)=O)cc2oc3ccccc3c12)[C@H](O)NC1(C#N)CC1.
What is the InChIKey of 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide?
The InChIKey is LSMCMFZVAIODNX-SRMJIJMDSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-13(11-24)8-17(22(29)27-23(12-25)6-7-23)16-9-14(21(26)28)10-19-20(16)15-4-2-3-5-18(15)30-19/h2-5,9-10,13,17,22,27,29H,6-8,11H2,1H3,(H2,26,28)/t13-,17-,22-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide?
1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide is sourced from PubChem (CID 170557651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).