2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide

C20H29BrN4O3 — CID 143082864

IUPAC2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide
SMILESCCC[C@@H]1CC[C@H](NC(=O)CN)C(=O)N1C(C)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C20H29BrN4O3/c1-3-4-16-9-10-17(24-18(26)11-22)20(28)25(16)13(2)19(27)23-12-14-5-7-15(21)8-6-14/h5-8,13,16-17H,3-4,9-12,22H2,1-2H3,(H,23,27)(H,24,26)/t13?,16-,17+/m1/s1
InChIKeyPLSKJTQOGIKPBS-IIZJFRANSA-N
MW453.38 g/mol
LogP1.69
Rot. Bonds8

About 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide

2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide (PubChem CID 143082864) has the molecular formula C20H29BrN4O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide
PubChem CID143082864
Molecular FormulaC20H29BrN4O3
Molecular Weight453.38 g/mol
Exact Mass452.14
IUPAC Name2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide
SMILESCCC[C@@H]1CC[C@H](NC(=O)CN)C(=O)N1C(C)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C20H29BrN4O3/c1-3-4-16-9-10-17(24-18(26)11-22)20(28)25(16)13(2)19(27)23-12-14-5-7-15(21)8-6-14/h5-8,13,16-17H,3-4,9-12,22H2,1-2H3,(H,23,27)(H,24,26)/t13?,16-,17+/m1/s1
InChIKeyPLSKJTQOGIKPBS-IIZJFRANSA-N
XLogP1.69
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide with MolForge

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Related Compounds

(2S)-2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[2-(4,5-dimethyl-1H-pyrrol-3-yl)ethyl]propanamide;buta-1,3-diene
CID 143082801
(2S)-2-[(3S,7S)-3-[[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid
CID 10288304
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 61400915
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
N-[(4-bromophenyl)methyl]-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122280331
N-[(4-aminophenyl)methyl]-2-(2,5-dimethylpyrrolidin-1-yl)propanamide
CID 116649928
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
[(1R)-1-(4-bromophenyl)propyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8643309
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
N-benzyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118729030

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide?
The IUPAC name of 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide (CID 143082864) is 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide.
What is the SMILES notation for 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide?
The canonical SMILES for 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide is CCC[C@@H]1CC[C@H](NC(=O)CN)C(=O)N1C(C)C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide?
The InChIKey is PLSKJTQOGIKPBS-IIZJFRANSA-N. The full InChI is InChI=1S/C20H29BrN4O3/c1-3-4-16-9-10-17(24-18(26)11-22)20(28)25(16)13(2)19(27)23-12-14-5-7-15(21)8-6-14/h5-8,13,16-17H,3-4,9-12,22H2,1-2H3,(H,23,27)(H,24,26)/t13?,16-,17+/m1/s1.
What are the key properties of 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide?
2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide has a molecular weight of 453.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-3-[(2-aminoacetyl)amino]-2-oxo-6-propylpiperidin-1-yl]-N-[(4-bromophenyl)methyl]propanamide is sourced from PubChem (CID 143082864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).