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

C49H57N9O8S2 — CID 134492785

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](OCc3nc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)ns3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)cc2)C(C)C)on1
InChIInChI=1S/C49H57N9O8S2/c1-26(2)42(39-16-28(5)55-66-39)48(62)58-22-36(18-38(58)47(61)53-29(6)32-12-14-33(15-13-32)40-20-50-24-65-40)64-23-41-54-45(56-68-41)43(27(3)4)49(63)57-21-35(59)17-37(57)46(60)51-19-31-8-10-34(11-9-31)44-30(7)52-25-67-44/h8-16,20,24-27,29,35-38,42-43,59H,17-19,21-23H2,1-7H3,(H,51,60)(H,53,61)/t29-,35+,36+,37-,38-,42+,43+/m0/s1
InChIKeyQJGGGHSJOQECPJ-IJDKDOPSSA-N
MW964.18 g/mol
LogP6.74
Rot. Bonds17

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492785) has the molecular formula C49H57N9O8S2 and a molecular weight of 964.18 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492785
Molecular FormulaC49H57N9O8S2
Molecular Weight964.18 g/mol
Exact Mass963.38
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](OCc3nc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)ns3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)cc2)C(C)C)on1
InChIInChI=1S/C49H57N9O8S2/c1-26(2)42(39-16-28(5)55-66-39)48(62)58-22-36(18-38(58)47(61)53-29(6)32-12-14-33(15-13-32)40-20-50-24-65-40)64-23-41-54-45(56-68-41)43(27(3)4)49(63)57-21-35(59)17-37(57)46(60)51-19-31-8-10-34(11-9-31)44-30(7)52-25-67-44/h8-16,20,24-27,29,35-38,42-43,59H,17-19,21-23H2,1-7H3,(H,51,60)(H,53,61)/t29-,35+,36+,37-,38-,42+,43+/m0/s1
InChIKeyQJGGGHSJOQECPJ-IJDKDOPSSA-N
XLogP6.74
TPSA219.01 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.18
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492785) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](OCc3nc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)ns3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QJGGGHSJOQECPJ-IJDKDOPSSA-N. The full InChI is InChI=1S/C49H57N9O8S2/c1-26(2)42(39-16-28(5)55-66-39)48(62)58-22-36(18-38(58)47(61)53-29(6)32-12-14-33(15-13-32)40-20-50-24-65-40)64-23-41-54-45(56-68-41)43(27(3)4)49(63)57-21-35(59)17-37(57)46(60)51-19-31-8-10-34(11-9-31)44-30(7)52-25-67-44/h8-16,20,24-27,29,35-38,42-43,59H,17-19,21-23H2,1-7H3,(H,51,60)(H,53,61)/t29-,35+,36+,37-,38-,42+,43+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 964.18 g/mol, XLogP of 6.74, 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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).