S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate

C24H34N6O4S — CID 144552881

IUPACS-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate
SMILES[H]/N=C(/N=C(\N)NC(=O)C(CSC(=O)CC(/C=C\C)=C/c1ccc(OC)cc1C)NC(C)=O)N(C)C
InChIInChI=1S/C24H34N6O4S/c1-7-8-17(12-18-9-10-19(34-6)11-15(18)2)13-21(32)35-14-20(27-16(3)31)22(33)28-23(25)29-24(26)30(4)5/h7-12,20H,13-14H2,1-6H3,(H,27,31)(H4,25,26,28,29,33)/b8-7-,17-12+
InChIKeyKODCATVTBJFKOG-SDABRJIJSA-N
MW502.64 g/mol
LogP2.04
Rot. Bonds9

About S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate

S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate (PubChem CID 144552881) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate.

Molecular Properties

Compound NameS-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate
PubChem CID144552881
Molecular FormulaC24H34N6O4S
Molecular Weight502.64 g/mol
Exact Mass502.24
IUPAC NameS-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate
SMILES[H]/N=C(/N=C(\N)NC(=O)C(CSC(=O)CC(/C=C\C)=C/c1ccc(OC)cc1C)NC(C)=O)N(C)C
InChIInChI=1S/C24H34N6O4S/c1-7-8-17(12-18-9-10-19(34-6)11-15(18)2)13-21(32)35-14-20(27-16(3)31)22(33)28-23(25)29-24(26)30(4)5/h7-12,20H,13-14H2,1-6H3,(H,27,31)(H4,25,26,28,29,33)/b8-7-,17-12+
InChIKeyKODCATVTBJFKOG-SDABRJIJSA-N
XLogP2.04
TPSA149.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.04
H-Bond Donors ≤ 54
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate
CID 140553682
N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 138454824
(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate
CID 90736103
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
CID 64582681
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
CID 123165139
3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea
CID 143055722
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
methyl 2-acetamido-3-[2-ethoxy-1-(4-methoxyphenyl)-2-oxoethyl]sulfanylpropanoate
CID 175023703

Frequently Asked Questions

What is the IUPAC name of S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate?
The IUPAC name of S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate (CID 144552881) is S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate.
What is the SMILES notation for S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate?
The canonical SMILES for S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate is [H]/N=C(/N=C(\N)NC(=O)C(CSC(=O)CC(/C=C\C)=C/c1ccc(OC)cc1C)NC(C)=O)N(C)C.
What is the InChIKey of S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate?
The InChIKey is KODCATVTBJFKOG-SDABRJIJSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-7-8-17(12-18-9-10-19(34-6)11-15(18)2)13-21(32)35-14-20(27-16(3)31)22(33)28-23(25)29-24(26)30(4)5/h7-12,20H,13-14H2,1-6H3,(H,27,31)(H4,25,26,28,29,33)/b8-7-,17-12+.
What are the key properties of S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate?
S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate has a molecular weight of 502.64 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate is sourced from PubChem (CID 144552881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).