cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate

C37H40N5O4PS2 — CID 156642872

IUPACcyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP(=S)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1
InChIInChI=1S/C37H40N5O4PS2/c1-26(37(44)45-28-14-5-3-6-15-28)41-47(48,46-29-16-7-4-8-17-29)42-34-25-30(49-35-19-10-9-18-32(35)36(43)39-2)21-22-31(34)33(38)23-20-27-13-11-12-24-40-27/h4,7-13,16-26,28,38H,3,5-6,14-15H2,1-2H3,(H,39,43)(H2,41,42,48)/b23-20+,38-33+
InChIKeyLHFBUWMKRANHLL-ZSPWIWHZSA-N
MW713.87 g/mol
LogP8.24
Rot. Bonds14

About cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate

cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 156642872) has the molecular formula C37H40N5O4PS2 and a molecular weight of 713.87 g/mol. Its IUPAC name is cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate
PubChem CID156642872
Molecular FormulaC37H40N5O4PS2
Molecular Weight713.87 g/mol
Exact Mass713.23
IUPAC Namecyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate
SMILES[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP(=S)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1
InChIInChI=1S/C37H40N5O4PS2/c1-26(37(44)45-28-14-5-3-6-15-28)41-47(48,46-29-16-7-4-8-17-29)42-34-25-30(49-35-19-10-9-18-32(35)36(43)39-2)21-22-31(34)33(38)23-20-27-13-11-12-24-40-27/h4,7-13,16-26,28,38H,3,5-6,14-15H2,1-2H3,(H,39,43)(H2,41,42,48)/b23-20+,38-33+
InChIKeyLHFBUWMKRANHLL-ZSPWIWHZSA-N
XLogP8.24
TPSA125.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.87
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate?
The IUPAC name of cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate (CID 156642872) is cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate.
What is the SMILES notation for cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate?
The canonical SMILES for cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate is [H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP(=S)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1.
What is the InChIKey of cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate?
The InChIKey is LHFBUWMKRANHLL-ZSPWIWHZSA-N. The full InChI is InChI=1S/C37H40N5O4PS2/c1-26(37(44)45-28-14-5-3-6-15-28)41-47(48,46-29-16-7-4-8-17-29)42-34-25-30(49-35-19-10-9-18-32(35)36(43)39-2)21-22-31(34)33(38)23-20-27-13-11-12-24-40-27/h4,7-13,16-26,28,38H,3,5-6,14-15H2,1-2H3,(H,39,43)(H2,41,42,48)/b23-20+,38-33+.
What are the key properties of cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate?
cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 713.87 g/mol, XLogP of 8.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 156642872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).