(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C27H35N5O4S — CID 10289446

IUPAC(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](c3nc(C)no3)C[C@@]2(CC(C)C)C(N)=O)ccc1C(C)(C)C
InChIInChI=1S/C27H35N5O4S/c1-15(2)13-27(25(28)34)14-18(22-30-16(3)31-36-22)21(23-29-10-11-37-23)32(27)24(33)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H2,28,34)/t18-,21-,27+/m1/s1
InChIKeyCPRWNMXVJWFQQC-WOSYXGESSA-N
MW525.68 g/mol
LogP4.78
Rot. Bonds7

About (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 10289446) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID10289446
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](c3nc(C)no3)C[C@@]2(CC(C)C)C(N)=O)ccc1C(C)(C)C
InChIInChI=1S/C27H35N5O4S/c1-15(2)13-27(25(28)34)14-18(22-30-16(3)31-36-22)21(23-29-10-11-37-23)32(27)24(33)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H2,28,34)/t18-,21-,27+/m1/s1
InChIKeyCPRWNMXVJWFQQC-WOSYXGESSA-N
XLogP4.78
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 10289446) is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](c3nc(C)no3)C[C@@]2(CC(C)C)C(N)=O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is CPRWNMXVJWFQQC-WOSYXGESSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-15(2)13-27(25(28)34)14-18(22-30-16(3)31-36-22)21(23-29-10-11-37-23)32(27)24(33)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H2,28,34)/t18-,21-,27+/m1/s1.
What are the key properties of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10289446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).