[(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate

C22H26ClN5O5S — CID 87416819

IUPAC[(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate
SMILESC/C(N)=N/OC(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C22H26ClN5O5S/c1-13(24)28-33-22(30)18-11-26-20(12-25-18)27-21(29)16(9-14-5-3-4-6-14)15-7-8-19(17(23)10-15)34(2,31)32/h7-8,10-12,14,16H,3-6,9H2,1-2H3,(H2,24,28)(H,26,27,29)/t16-/m1/s1
InChIKeyGPGMRSUIUZBWCW-MRXNPFEDSA-N
MW508.00 g/mol
LogP3.29
Rot. Bonds8

About [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate

[(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate (PubChem CID 87416819) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate
PubChem CID87416819
Molecular FormulaC22H26ClN5O5S
Molecular Weight508.00 g/mol
Exact Mass507.13
IUPAC Name[(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate
SMILESC/C(N)=N/OC(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C22H26ClN5O5S/c1-13(24)28-33-22(30)18-11-26-20(12-25-18)27-21(29)16(9-14-5-3-4-6-14)15-7-8-19(17(23)10-15)34(2,31)32/h7-8,10-12,14,16H,3-6,9H2,1-2H3,(H2,24,28)(H,26,27,29)/t16-/m1/s1
InChIKeyGPGMRSUIUZBWCW-MRXNPFEDSA-N
XLogP3.29
TPSA153.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate?
The IUPAC name of [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate (CID 87416819) is [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate is C/C(N)=N/OC(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate?
The InChIKey is GPGMRSUIUZBWCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-13(24)28-33-22(30)18-11-26-20(12-25-18)27-21(29)16(9-14-5-3-4-6-14)15-7-8-19(17(23)10-15)34(2,31)32/h7-8,10-12,14,16H,3-6,9H2,1-2H3,(H2,24,28)(H,26,27,29)/t16-/m1/s1.
What are the key properties of [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate?
[(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] 5-[[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87416819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).