(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C27H34N4O4S2 — CID 3007205

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3nsc(C)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C27H34N4O4S2/c1-15(2)13-27(25(33)34)14-18(22-29-16(3)37-30-22)21(23-28-10-11-36-23)31(27)24(32)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H,33,34)/t18-,21+,27-/m0/s1
InChIKeyYHCXBINSHLOWSN-OVYPOVDJSA-N
MW542.73 g/mol
LogP5.85
Rot. Bonds7

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

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007205) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID3007205
Molecular FormulaC27H34N4O4S2
Molecular Weight542.73 g/mol
Exact Mass542.20
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3nsc(C)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C27H34N4O4S2/c1-15(2)13-27(25(33)34)14-18(22-29-16(3)37-30-22)21(23-28-10-11-36-23)31(27)24(32)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H,33,34)/t18-,21+,27-/m0/s1
InChIKeyYHCXBINSHLOWSN-OVYPOVDJSA-N
XLogP5.85
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 3007205) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3nsc(C)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YHCXBINSHLOWSN-OVYPOVDJSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-15(2)13-27(25(33)34)14-18(22-29-16(3)37-30-22)21(23-28-10-11-36-23)31(27)24(32)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H,33,34)/t18-,21+,27-/m0/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 542.73 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).