4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide

C22H26Cl2N6O6S2 — CID 171545962

IUPAC4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)C(=O)[C@H]1C[C@@H](NC(=O)Cc2ccc(Cl)cc2Cl)CN1C(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C22H26Cl2N6O6S2/c1-11(2)20(34)16-9-14(26-18(32)7-12-3-4-13(23)8-15(12)24)10-30(16)19(33)6-5-17(31)27-21-28-29-22(37-21)38(25,35)36/h3-4,8,11,14,16H,5-7,9-10H2,1-2H3,(H,26,32)(H2,25,35,36)(H,27,28,31)/t14-,16-/m1/s1
InChIKeyXMESBWNULZGLEY-GDBMZVCRSA-N
MW605.53 g/mol
LogP1.76
Rot. Bonds10

About 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide

4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 171545962) has the molecular formula C22H26Cl2N6O6S2 and a molecular weight of 605.53 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID171545962
Molecular FormulaC22H26Cl2N6O6S2
Molecular Weight605.53 g/mol
Exact Mass604.07
IUPAC Name4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)C(=O)[C@H]1C[C@@H](NC(=O)Cc2ccc(Cl)cc2Cl)CN1C(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C22H26Cl2N6O6S2/c1-11(2)20(34)16-9-14(26-18(32)7-12-3-4-13(23)8-15(12)24)10-30(16)19(33)6-5-17(31)27-21-28-29-22(37-21)38(25,35)36/h3-4,8,11,14,16H,5-7,9-10H2,1-2H3,(H,26,32)(H2,25,35,36)(H,27,28,31)/t14-,16-/m1/s1
InChIKeyXMESBWNULZGLEY-GDBMZVCRSA-N
XLogP1.76
TPSA181.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.53
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

[N'-[4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxobutanoyl]carbamimidoyl] sulfamoylmethanimidothioate
CID 171546129
(4R)-1-acetyl-4-[[2-(2,4-dichlorophenyl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 171546092
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100568826
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
4-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
CID 10015713
ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
CID 3083283
2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
3-(dimethylsulfamoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 101078048
N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propylpentanamide
CID 11760610
2-(2,4-dichlorophenyl)-N-(4-oxo-1-phenyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-3-yl)acetamide
CID 19690939
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide (CID 171545962) is 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide is CC(C)C(=O)[C@H]1C[C@@H](NC(=O)Cc2ccc(Cl)cc2Cl)CN1C(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is XMESBWNULZGLEY-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H26Cl2N6O6S2/c1-11(2)20(34)16-9-14(26-18(32)7-12-3-4-13(23)8-15(12)24)10-30(16)19(33)6-5-17(31)27-21-28-29-22(37-21)38(25,35)36/h3-4,8,11,14,16H,5-7,9-10H2,1-2H3,(H,26,32)(H2,25,35,36)(H,27,28,31)/t14-,16-/m1/s1.
What are the key properties of 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 605.53 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-oxo-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 171545962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).