(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C51H54N8O9S2 — CID 135173442

IUPAC(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](Cc2ncsc2-c2ccc(CNC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C51H54N8O9S2/c1-27(2)42(58-22-34-7-5-6-8-36(34)49(58)65)51(67)59-24-40(61)44(62)43(59)48(64)53-21-31-11-15-33(16-12-31)46-38(55-26-70-46)19-37(41-17-28(3)56-68-41)50(66)57-23-35(60)18-39(57)47(63)52-20-30-9-13-32(14-10-30)45-29(4)54-25-69-45/h5-17,25-27,35,37,39-40,42-44,60-62H,18-24H2,1-4H3,(H,52,63)(H,53,64)/t35-,37-,39+,40+,42+,43+,44+/m1/s1
InChIKeyZPIUPJNBBGQYKX-JWJJMVFYSA-N
MW987.17 g/mol
LogP4.37
Rot. Bonds15

About (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135173442) has the molecular formula C51H54N8O9S2 and a molecular weight of 987.17 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID135173442
Molecular FormulaC51H54N8O9S2
Molecular Weight987.17 g/mol
Exact Mass986.35
IUPAC Name(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](Cc2ncsc2-c2ccc(CNC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C51H54N8O9S2/c1-27(2)42(58-22-34-7-5-6-8-36(34)49(58)65)51(67)59-24-40(61)44(62)43(59)48(64)53-21-31-11-15-33(16-12-31)46-38(55-26-70-46)19-37(41-17-28(3)56-68-41)50(66)57-23-35(60)18-39(57)47(63)52-20-30-9-13-32(14-10-30)45-29(4)54-25-69-45/h5-17,25-27,35,37,39-40,42-44,60-62H,18-24H2,1-4H3,(H,52,63)(H,53,64)/t35-,37-,39+,40+,42+,43+,44+/m1/s1
InChIKeyZPIUPJNBBGQYKX-JWJJMVFYSA-N
XLogP4.37
TPSA231.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.17
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135173442) is (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@@H](Cc2ncsc2-c2ccc(CNC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1.
What is the InChIKey of (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPIUPJNBBGQYKX-JWJJMVFYSA-N. The full InChI is InChI=1S/C51H54N8O9S2/c1-27(2)42(58-22-34-7-5-6-8-36(34)49(58)65)51(67)59-24-40(61)44(62)43(59)48(64)53-21-31-11-15-33(16-12-31)46-38(55-26-70-46)19-37(41-17-28(3)56-68-41)50(66)57-23-35(60)18-39(57)47(63)52-20-30-9-13-32(14-10-30)45-29(4)54-25-69-45/h5-17,25-27,35,37,39-40,42-44,60-62H,18-24H2,1-4H3,(H,52,63)(H,53,64)/t35-,37-,39+,40+,42+,43+,44+/m1/s1.
What are the key properties of (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 987.17 g/mol, XLogP of 4.37, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)-3-oxopropyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).