tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C38H51N3O6S — CID 44528515

IUPACtert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(=O)N(OC)C(C)c3ccccc3)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C38H51N3O6S/c1-24(2)22-38(35(44)47-37(7,8)9)23-28(34(43)41(46-11)25(3)26-15-13-12-14-16-26)31(32-39-19-20-48-32)40(38)33(42)27-17-18-29(36(4,5)6)30(21-27)45-10/h12-21,24-25,28,31H,22-23H2,1-11H3/t25?,28-,31+,38-/m0/s1
InChIKeyZXLMZYLWNGHVQA-CEEKMSHXSA-N
MW677.91 g/mol
LogP7.93
Rot. Bonds10

About tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 44528515) has the molecular formula C38H51N3O6S and a molecular weight of 677.91 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
PubChem CID44528515
Molecular FormulaC38H51N3O6S
Molecular Weight677.91 g/mol
Exact Mass677.35
IUPAC Nametert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(=O)N(OC)C(C)c3ccccc3)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C38H51N3O6S/c1-24(2)22-38(35(44)47-37(7,8)9)23-28(34(43)41(46-11)25(3)26-15-13-12-14-16-26)31(32-39-19-20-48-32)40(38)33(42)27-17-18-29(36(4,5)6)30(21-27)45-10/h12-21,24-25,28,31H,22-23H2,1-11H3/t25?,28-,31+,38-/m0/s1
InChIKeyZXLMZYLWNGHVQA-CEEKMSHXSA-N
XLogP7.93
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 44528515) is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(=O)N(OC)C(C)c3ccccc3)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is ZXLMZYLWNGHVQA-CEEKMSHXSA-N. The full InChI is InChI=1S/C38H51N3O6S/c1-24(2)22-38(35(44)47-37(7,8)9)23-28(34(43)41(46-11)25(3)26-15-13-12-14-16-26)31(32-39-19-20-48-32)40(38)33(42)27-17-18-29(36(4,5)6)30(21-27)45-10/h12-21,24-25,28,31H,22-23H2,1-11H3/t25?,28-,31+,38-/m0/s1.
What are the key properties of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 677.91 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[methoxy(1-phenylethyl)carbamoyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44528515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).