(2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H58N12O7S2 — CID 134492733

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cn([C@H](C(=O)N2C[C@H](Oc3cnc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)nn3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1
InChIInChI=1S/C49H58N12O7S2/c1-26(2)41(48(66)60-21-35(63)16-38(60)46(64)51-18-31-8-10-33(11-9-31)43-30(7)53-25-69-43)45-50-19-40(56-57-45)68-36-17-39(61(22-36)49(67)42(27(3)4)59-20-28(5)52-24-59)47(65)54-29(6)32-12-14-34(15-13-32)44-37(23-62)55-58-70-44/h8-15,19-20,24-27,29,35-36,38-39,41-42,62-63H,16-18,21-23H2,1-7H3,(H,51,64)(H,54,65)/t29-,35+,36+,38-,39-,41+,42-/m0/s1
InChIKeyKCKVBCIBHJVUSG-SYPYDPECSA-N
MW991.21 g/mol
LogP4.96
Rot. Bonds17

About (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492733) has the molecular formula C49H58N12O7S2 and a molecular weight of 991.21 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492733
Molecular FormulaC49H58N12O7S2
Molecular Weight991.21 g/mol
Exact Mass990.40
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cn([C@H](C(=O)N2C[C@H](Oc3cnc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)nn3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1
InChIInChI=1S/C49H58N12O7S2/c1-26(2)41(48(66)60-21-35(63)16-38(60)46(64)51-18-31-8-10-33(11-9-31)43-30(7)53-25-69-43)45-50-19-40(56-57-45)68-36-17-39(61(22-36)49(67)42(27(3)4)59-20-28(5)52-24-59)47(65)54-29(6)32-12-14-34(15-13-32)44-37(23-62)55-58-70-44/h8-15,19-20,24-27,29,35-36,38-39,41-42,62-63H,16-18,21-23H2,1-7H3,(H,51,64)(H,54,65)/t29-,35+,36+,38-,39-,41+,42-/m0/s1
InChIKeyKCKVBCIBHJVUSG-SYPYDPECSA-N
XLogP4.96
TPSA243.67 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.21
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-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)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492733) is (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-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)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cn([C@H](C(=O)N2C[C@H](Oc3cnc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)nn3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KCKVBCIBHJVUSG-SYPYDPECSA-N. The full InChI is InChI=1S/C49H58N12O7S2/c1-26(2)41(48(66)60-21-35(63)16-38(60)46(64)51-18-31-8-10-33(11-9-31)43-30(7)53-25-69-43)45-50-19-40(56-57-45)68-36-17-39(61(22-36)49(67)42(27(3)4)59-20-28(5)52-24-59)47(65)54-29(6)32-12-14-34(15-13-32)44-37(23-62)55-58-70-44/h8-15,19-20,24-27,29,35-36,38-39,41-42,62-63H,16-18,21-23H2,1-7H3,(H,51,64)(H,54,65)/t29-,35+,36+,38-,39-,41+,42-/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 991.21 g/mol, XLogP of 4.96, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[6-[(3R,5S)-5-[[(1S)-1-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]ethyl]carbamoyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]oxy-1,2,4-triazin-3-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).