tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C30H38N4O8S2 — CID 91139344

IUPACtert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(NC(=O)C3CSCN3C(=O)OC(C)(C)C)cc2)C(=O)OC(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C30H38N4O8S2/c1-19-7-13-22(14-8-19)44(39,40)33-24(28(37)41-27(36)23-6-5-15-31-23)16-20-9-11-21(12-10-20)32-26(35)25-17-43-18-34(25)29(38)42-30(2,3)4/h7-14,23-25,31,33H,5-6,15-18H2,1-4H3,(H,32,35)/t23-,24?,25?/m1/s1
InChIKeyCNEHPTACUAQNKU-CZUALIRWSA-N
MW646.79 g/mol
LogP2.95
Rot. Bonds9

About tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 91139344) has the molecular formula C30H38N4O8S2 and a molecular weight of 646.79 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID91139344
Molecular FormulaC30H38N4O8S2
Molecular Weight646.79 g/mol
Exact Mass646.21
IUPAC Nametert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(NC(=O)C3CSCN3C(=O)OC(C)(C)C)cc2)C(=O)OC(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C30H38N4O8S2/c1-19-7-13-22(14-8-19)44(39,40)33-24(28(37)41-27(36)23-6-5-15-31-23)16-20-9-11-21(12-10-20)32-26(35)25-17-43-18-34(25)29(38)42-30(2,3)4/h7-14,23-25,31,33H,5-6,15-18H2,1-4H3,(H,32,35)/t23-,24?,25?/m1/s1
InChIKeyCNEHPTACUAQNKU-CZUALIRWSA-N
XLogP2.95
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 91139344) is tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is Cc1ccc(S(=O)(=O)NC(Cc2ccc(NC(=O)C3CSCN3C(=O)OC(C)(C)C)cc2)C(=O)OC(=O)[C@H]2CCCN2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is CNEHPTACUAQNKU-CZUALIRWSA-N. The full InChI is InChI=1S/C30H38N4O8S2/c1-19-7-13-22(14-8-19)44(39,40)33-24(28(37)41-27(36)23-6-5-15-31-23)16-20-9-11-21(12-10-20)32-26(35)25-17-43-18-34(25)29(38)42-30(2,3)4/h7-14,23-25,31,33H,5-6,15-18H2,1-4H3,(H,32,35)/t23-,24?,25?/m1/s1.
What are the key properties of tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 646.79 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 91139344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).