N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide

C19H26BrN3O4 — CID 58923099

IUPACN-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCC2(CC1)CNC2)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O4/c1-12(13-2-4-14(20)5-3-13)22-17(26)15(24)16(25)18(27)23-8-6-19(7-9-23)10-21-11-19/h2-5,12,15-16,21,24-25H,6-11H2,1H3,(H,22,26)
InChIKeyUJUIFLBIXOXCOR-UHFFFAOYSA-N
MW440.34 g/mol
LogP0.56
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide

N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 58923099) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide
PubChem CID58923099
Molecular FormulaC19H26BrN3O4
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC NameN-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCC2(CC1)CNC2)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O4/c1-12(13-2-4-14(20)5-3-13)22-17(26)15(24)16(25)18(27)23-8-6-19(7-9-23)10-21-11-19/h2-5,12,15-16,21,24-25H,6-11H2,1H3,(H,22,26)
InChIKeyUJUIFLBIXOXCOR-UHFFFAOYSA-N
XLogP0.56
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide
CID 23585600
4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide
CID 71178623
N-[1-(4-bromophenyl)ethyl]pyrrolidine-1-carboxamide
CID 75833905
(2R,3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-1-(4-ethynyl-4-phenylpiperidin-1-yl)-2,3-dihydroxypropan-1-one
CID 89173810
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
1-amino-N-[(1S)-1-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 81359922
N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-2-piperazin-1-ylpropanamide
CID 81352101
(2R,3R)-4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 70329293
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359997

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide (CID 58923099) is N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide is CC(NC(=O)C(O)C(O)C(=O)N1CCC2(CC1)CNC2)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is UJUIFLBIXOXCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-12(13-2-4-14(20)5-3-13)22-17(26)15(24)16(25)18(27)23-8-6-19(7-9-23)10-21-11-19/h2-5,12,15-16,21,24-25H,6-11H2,1H3,(H,22,26).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide?
N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 440.34 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 58923099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).