(Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide

C20H27Cl2N7O3 — CID 134517819

IUPAC(Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide
SMILESC/C=C(\N/C(=N/C)NC(=O)CN/C(C(=O)N(C)C(=O)NC)=C(/C)N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H27Cl2N7O3/c1-6-15(12-7-8-13(21)14(22)9-12)27-19(24-3)28-16(30)10-26-17(11(2)23)18(31)29(5)20(32)25-4/h6-9,26H,10,23H2,1-5H3,(H,25,32)(H2,24,27,28,30)/b15-6-,17-11-
InChIKeyMLRQPUONRUTFFR-CICRJVFPSA-N
MW484.39 g/mol
LogP1.62
Rot. Bonds6

About (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide

(Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide (PubChem CID 134517819) has the molecular formula C20H27Cl2N7O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide
PubChem CID134517819
Molecular FormulaC20H27Cl2N7O3
Molecular Weight484.39 g/mol
Exact Mass483.16
IUPAC Name(Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide
SMILESC/C=C(\N/C(=N/C)NC(=O)CN/C(C(=O)N(C)C(=O)NC)=C(/C)N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H27Cl2N7O3/c1-6-15(12-7-8-13(21)14(22)9-12)27-19(24-3)28-16(30)10-26-17(11(2)23)18(31)29(5)20(32)25-4/h6-9,26H,10,23H2,1-5H3,(H,25,32)(H2,24,27,28,30)/b15-6-,17-11-
InChIKeyMLRQPUONRUTFFR-CICRJVFPSA-N
XLogP1.62
TPSA140.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide?
The IUPAC name of (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide (CID 134517819) is (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide is C/C=C(\N/C(=N/C)NC(=O)CN/C(C(=O)N(C)C(=O)NC)=C(/C)N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide?
The InChIKey is MLRQPUONRUTFFR-CICRJVFPSA-N. The full InChI is InChI=1S/C20H27Cl2N7O3/c1-6-15(12-7-8-13(21)14(22)9-12)27-19(24-3)28-16(30)10-26-17(11(2)23)18(31)29(5)20(32)25-4/h6-9,26H,10,23H2,1-5H3,(H,25,32)(H2,24,27,28,30)/b15-6-,17-11-.
What are the key properties of (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide?
(Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide has a molecular weight of 484.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[[2-[[N-[(Z)-1-(3,4-dichlorophenyl)prop-1-enyl]-N'-methylcarbamimidoyl]amino]-2-oxoethyl]amino]-N-methyl-N-(methylcarbamoyl)but-2-enamide is sourced from PubChem (CID 134517819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).