(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H59N9O8S2 — CID 135216667

About (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135216667) has the molecular formula C50H59N9O8S2 and a molecular weight of 978.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135216667
• Molecular Formula: C50H59N9O8S2
• Molecular Weight: 978.21 g/mol
• Exact Mass: 977.39
• IUPAC Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)ns1
• InChI: InChI=1S/C50H59N9O8S2/c1-27(2)42(45-55-30(5)69-57-45)48(63)59-23-37(19-39(59)46(61)52-20-31-9-11-34(12-10-31)44-29(4)53-26-68-44)65-24-35-17-40(67-56-35)43(50(6,7)8)49(64)58-22-36(60)18-38(58)47(62)54-28(3)32-13-15-33(16-14-32)41-21-51-25-66-41/h9-17,21,25-28,36-39,42-43,60H,18-20,22-24H2,1-8H3,(H,52,61)(H,54,62)/t28-,36+,37+,38-,39-,42+,43+/m0/s1
• InChIKey: FAVJADRAMYNPEX-BFVGNWEESA-N
• XLogP: 7.13
• TPSA: 219.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.21
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135216667) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1nc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)ns1.

What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FAVJADRAMYNPEX-BFVGNWEESA-N. The full InChI is InChI=1S/C50H59N9O8S2/c1-27(2)42(45-55-30(5)69-57-45)48(63)59-23-37(19-39(59)46(61)52-20-31-9-11-34(12-10-31)44-29(4)53-26-68-44)65-24-35-17-40(67-56-35)43(50(6,7)8)49(64)58-22-36(60)18-38(58)47(62)54-28(3)32-13-15-33(16-14-32)41-21-51-25-66-41/h9-17,21,25-28,36-39,42-43,60H,18-20,22-24H2,1-8H3,(H,52,61)(H,54,62)/t28-,36+,37+,38-,39-,42+,43+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 978.21 g/mol, XLogP of 7.13, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2,4-thiadiazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135216667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).