1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide

C23H22BrN3O3 — CID 170557652

IUPAC1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
SMILESC[C@H](CBr)C[C@H](C(=O)NC1(C#N)CC1)c1c(C(N)=O)ccc2oc3ccccc3c12
InChIInChI=1S/C23H22BrN3O3/c1-13(11-24)10-16(22(29)27-23(12-25)8-9-23)19-15(21(26)28)6-7-18-20(19)14-4-2-3-5-17(14)30-18/h2-7,13,16H,8-11H2,1H3,(H2,26,28)(H,27,29)/t13-,16-/m0/s1
InChIKeyUFVFRMJIAMWRHE-BBRMVZONSA-N
MW468.35 g/mol
LogP4.36
Rot. Bonds7

About 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide

1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide (PubChem CID 170557652) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide.

Molecular Properties

Compound Name1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
PubChem CID170557652
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
SMILESC[C@H](CBr)C[C@H](C(=O)NC1(C#N)CC1)c1c(C(N)=O)ccc2oc3ccccc3c12
InChIInChI=1S/C23H22BrN3O3/c1-13(11-24)10-16(22(29)27-23(12-25)8-9-23)19-15(21(26)28)6-7-18-20(19)14-4-2-3-5-17(14)30-18/h2-7,13,16H,8-11H2,1H3,(H2,26,28)(H,27,29)/t13-,16-/m0/s1
InChIKeyUFVFRMJIAMWRHE-BBRMVZONSA-N
XLogP4.36
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-1-hydroxy-4-methylpentan-2-yl]dibenzofuran-3-carboxamide
CID 170557651
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
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
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 174200395
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
CID 59040970
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
CID 166666792
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
The IUPAC name of 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide (CID 170557652) is 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide.
What is the SMILES notation for 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
The canonical SMILES for 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide is C[C@H](CBr)C[C@H](C(=O)NC1(C#N)CC1)c1c(C(N)=O)ccc2oc3ccccc3c12.
What is the InChIKey of 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
The InChIKey is UFVFRMJIAMWRHE-BBRMVZONSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-13(11-24)10-16(22(29)27-23(12-25)8-9-23)19-15(21(26)28)6-7-18-20(19)14-4-2-3-5-17(14)30-18/h2-7,13,16H,8-11H2,1H3,(H2,26,28)(H,27,29)/t13-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide has a molecular weight of 468.35 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide is sourced from PubChem (CID 170557652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).