(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide

C51H56N8O9S2 — CID 134579438

About (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide

(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide (PubChem CID 134579438) has the molecular formula C51H56N8O9S2 and a molecular weight of 989.19 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide
• PubChem CID: 134579438
• Molecular Formula: C51H56N8O9S2
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.36
• IUPAC Name: (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@@H](Cc2ncsc2-c2ccc(CNC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3O)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
• InChI: InChI=1S/C51H56N8O9S2/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/h5-17,25-27,35,37,39-40,42-44,49,60-62,65H,18-24H2,1-4H3,(H,52,63)(H,53,64)/t35-,37-,39+,40+,42+,43+,44+,49?/m1/s1
• InChIKey: TYECZQSUEKPVQQ-LWZJEKJZSA-N
• XLogP: 4.22
• TPSA: 234.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide (CID 134579438) is (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]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)N3Cc4ccccc4C3O)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-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide?

The InChIKey is TYECZQSUEKPVQQ-LWZJEKJZSA-N. The full InChI is InChI=1S/C51H56N8O9S2/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/h5-17,25-27,35,37,39-40,42-44,49,60-62,65H,18-24H2,1-4H3,(H,52,63)(H,53,64)/t35-,37-,39+,40+,42+,43+,44+,49?/m1/s1.

What are the key properties of (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide?

(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide has a molecular weight of 989.19 g/mol, XLogP of 4.22, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134579438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).