(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate

C22H32N6O5S — CID 90736103

IUPAC(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate
SMILES[H]/N=C(/N=C(N)CC(CC)C(=O)C(CSC(=O)Oc1ccc(NC(C)=O)cc1)NC(C)=O)N(C)C
InChIInChI=1S/C22H32N6O5S/c1-6-15(11-19(23)27-21(24)28(4)5)20(31)18(26-14(3)30)12-34-22(32)33-17-9-7-16(8-10-17)25-13(2)29/h7-10,15,18H,6,11-12H2,1-5H3,(H,25,29)(H,26,30)(H3,23,24,27)
InChIKeyCXBIWLIEYJSSJJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.22
Rot. Bonds10

About (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate

(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate (PubChem CID 90736103) has the molecular formula C22H32N6O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate.

Molecular Properties

Compound Name(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate
PubChem CID90736103
Molecular FormulaC22H32N6O5S
Molecular Weight492.60 g/mol
Exact Mass492.22
IUPAC Name(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate
SMILES[H]/N=C(/N=C(N)CC(CC)C(=O)C(CSC(=O)Oc1ccc(NC(C)=O)cc1)NC(C)=O)N(C)C
InChIInChI=1S/C22H32N6O5S/c1-6-15(11-19(23)27-21(24)28(4)5)20(31)18(26-14(3)30)12-34-22(32)33-17-9-7-16(8-10-17)25-13(2)29/h7-10,15,18H,6,11-12H2,1-5H3,(H,25,29)(H,26,30)(H3,23,24,27)
InChIKeyCXBIWLIEYJSSJJ-UHFFFAOYSA-N
XLogP2.22
TPSA167.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate?
The IUPAC name of (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate (CID 90736103) is (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate.
What is the SMILES notation for (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate?
The canonical SMILES for (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate is [H]/N=C(/N=C(N)CC(CC)C(=O)C(CSC(=O)Oc1ccc(NC(C)=O)cc1)NC(C)=O)N(C)C.
What is the InChIKey of (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate?
The InChIKey is CXBIWLIEYJSSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5S/c1-6-15(11-19(23)27-21(24)28(4)5)20(31)18(26-14(3)30)12-34-22(32)33-17-9-7-16(8-10-17)25-13(2)29/h7-10,15,18H,6,11-12H2,1-5H3,(H,25,29)(H,26,30)(H3,23,24,27).
What are the key properties of (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate?
(4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate has a molecular weight of 492.60 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate is sourced from PubChem (CID 90736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).