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

C49H57N9O9S — CID 135179406

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3nc(C)no3)C(C)C)C2)no1
InChIInChI=1S/C49H57N9O9S/c1-8-38(48(62)57-21-36(59)18-39(57)46(61)53-27(4)32-13-15-33(16-14-32)43-28(5)51-24-65-43)41-17-35(56-66-41)23-64-37-19-40(58(22-37)49(63)42(26(2)3)47-54-30(7)55-67-47)45(60)50-20-31-9-11-34(12-10-31)44-29(6)52-25-68-44/h9-17,24-27,36-40,42,59H,8,18-23H2,1-7H3,(H,50,60)(H,53,61)/t27-,36+,37+,38+,39-,40-,42+/m0/s1
InChIKeyDUKGSQVCCWKZJM-ZDJIRCDHSA-N
MW948.12 g/mol
LogP6.34
Rot. Bonds17

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135179406) has the molecular formula C49H57N9O9S and a molecular weight of 948.12 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID135179406
Molecular FormulaC49H57N9O9S
Molecular Weight948.12 g/mol
Exact Mass947.40
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3nc(C)no3)C(C)C)C2)no1
InChIInChI=1S/C49H57N9O9S/c1-8-38(48(62)57-21-36(59)18-39(57)46(61)53-27(4)32-13-15-33(16-14-32)43-28(5)51-24-65-43)41-17-35(56-66-41)23-64-37-19-40(58(22-37)49(63)42(26(2)3)47-54-30(7)55-67-47)45(60)50-20-31-9-11-34(12-10-31)44-29(6)52-25-68-44/h9-17,24-27,36-40,42,59H,8,18-23H2,1-7H3,(H,50,60)(H,53,61)/t27-,36+,37+,38+,39-,40-,42+/m0/s1
InChIKeyDUKGSQVCCWKZJM-ZDJIRCDHSA-N
XLogP6.34
TPSA232.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.12
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135179406) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3nc(C)no3)C(C)C)C2)no1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is DUKGSQVCCWKZJM-ZDJIRCDHSA-N. The full InChI is InChI=1S/C49H57N9O9S/c1-8-38(48(62)57-21-36(59)18-39(57)46(61)53-27(4)32-13-15-33(16-14-32)43-28(5)51-24-65-43)41-17-35(56-66-41)23-64-37-19-40(58(22-37)49(63)42(26(2)3)47-54-30(7)55-67-47)45(60)50-20-31-9-11-34(12-10-31)44-29(6)52-25-68-44/h9-17,24-27,36-40,42,59H,8,18-23H2,1-7H3,(H,50,60)(H,53,61)/t27-,36+,37+,38+,39-,40-,42+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 948.12 g/mol, XLogP of 6.34, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135179406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).