[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride

C37H54ClN3O4 — CID 157266086

IUPAC[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride
SMILESC=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Cc1ccccc1.C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1.[Cl-]
InChIInChI=1S/C19H27NO2.C18H26N2O2.ClH/c1-13(2)11-17(18(21)14(3)4)20-19(22)15(5)12-16-9-7-6-8-10-16;1-12(2)10-16(17(21)13(3)4)20-18(22)15(19)11-14-8-6-5-7-9-14;/h6-10,13,15,17H,3,11-12H2,1-2,4-5H3,(H,20,22);5-9,12,15-16H,3,10-11,19H2,1-2,4H3,(H,20,22);1H/t15-,17-;15-,16-;/m00./s1
InChIKeyZHPNHOXTNNYEEA-TYBZAUPESA-N
MW640.31 g/mol
LogP2.06
Rot. Bonds16

About [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride

[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride (PubChem CID 157266086) has the molecular formula C37H54ClN3O4 and a molecular weight of 640.31 g/mol. Its IUPAC name is [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride.

Molecular Properties

Compound Name[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride
PubChem CID157266086
Molecular FormulaC37H54ClN3O4
Molecular Weight640.31 g/mol
Exact Mass639.38
IUPAC Name[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride
SMILESC=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Cc1ccccc1.C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1.[Cl-]
InChIInChI=1S/C19H27NO2.C18H26N2O2.ClH/c1-13(2)11-17(18(21)14(3)4)20-19(22)15(5)12-16-9-7-6-8-10-16;1-12(2)10-16(17(21)13(3)4)20-18(22)15(19)11-14-8-6-5-7-9-14;/h6-10,13,15,17H,3,11-12H2,1-2,4-5H3,(H,20,22);5-9,12,15-16H,3,10-11,19H2,1-2,4H3,(H,20,22);1H/t15-,17-;15-,16-;/m00./s1
InChIKeyZHPNHOXTNNYEEA-TYBZAUPESA-N
XLogP2.06
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.31
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride with MolForge

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Related Compounds

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methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
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(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
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[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride?
The IUPAC name of [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride (CID 157266086) is [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride.
What is the SMILES notation for [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride?
The canonical SMILES for [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride is C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Cc1ccccc1.C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1.[Cl-].
What is the InChIKey of [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride?
The InChIKey is ZHPNHOXTNNYEEA-TYBZAUPESA-N. The full InChI is InChI=1S/C19H27NO2.C18H26N2O2.ClH/c1-13(2)11-17(18(21)14(3)4)20-19(22)15(5)12-16-9-7-6-8-10-16;1-12(2)10-16(17(21)13(3)4)20-18(22)15(19)11-14-8-6-5-7-9-14;/h6-10,13,15,17H,3,11-12H2,1-2,4-5H3,(H,20,22);5-9,12,15-16H,3,10-11,19H2,1-2,4H3,(H,20,22);1H/t15-,17-;15-,16-;/m00./s1.
What are the key properties of [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride?
[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride has a molecular weight of 640.31 g/mol, XLogP of 2.06, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride is sourced from PubChem (CID 157266086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).