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

C52H56N8O9S2 — CID 134492647

IUPAC(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C)C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)[C@H](O)[C@H]3C(=O)NCc3ccc(-c5scnc5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C52H56N8O9S2/c1-27(2)43(52(67)60-24-41(61)45(62)44(60)49(64)54-21-33-9-13-35(14-10-33)47-31(6)56-26-71-47)59-22-36-15-16-37(18-39(36)51(59)66)68-38-19-40(58(23-38)50(65)29(4)42-17-28(3)57-69-42)48(63)53-20-32-7-11-34(12-8-32)46-30(5)55-25-70-46/h7-18,25-27,29,38,40-41,43-45,61-62H,19-24H2,1-6H3,(H,53,63)(H,54,64)/t29-,38-,40+,41+,43+,44+,45+/m1/s1
InChIKeyBSSWHXNMGXCLMH-SHYBLBFGSA-N
MW1001.20 g/mol
LogP5.54
Rot. Bonds15

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

(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492647) has the molecular formula C52H56N8O9S2 and a molecular weight of 1001.20 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492647
Molecular FormulaC52H56N8O9S2
Molecular Weight1001.20 g/mol
Exact Mass1000.36
IUPAC Name(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C)C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)[C@H](O)[C@H]3C(=O)NCc3ccc(-c5scnc5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C52H56N8O9S2/c1-27(2)43(52(67)60-24-41(61)45(62)44(60)49(64)54-21-33-9-13-35(14-10-33)47-31(6)56-26-71-47)59-22-36-15-16-37(18-39(36)51(59)66)68-38-19-40(58(23-38)50(65)29(4)42-17-28(3)57-69-42)48(63)53-20-32-7-11-34(12-8-32)46-30(5)55-25-70-46/h7-18,25-27,29,38,40-41,43-45,61-62H,19-24H2,1-6H3,(H,53,63)(H,54,64)/t29-,38-,40+,41+,43+,44+,45+/m1/s1
InChIKeyBSSWHXNMGXCLMH-SHYBLBFGSA-N
XLogP5.54
TPSA220.63 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.20
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-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,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492647) is (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@@H](C)C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)[C@H](O)[C@H]3C(=O)NCc3ccc(-c5scnc5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1.
What is the InChIKey of (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BSSWHXNMGXCLMH-SHYBLBFGSA-N. The full InChI is InChI=1S/C52H56N8O9S2/c1-27(2)43(52(67)60-24-41(61)45(62)44(60)49(64)54-21-33-9-13-35(14-10-33)47-31(6)56-26-71-47)59-22-36-15-16-37(18-39(36)51(59)66)68-38-19-40(58(23-38)50(65)29(4)42-17-28(3)57-69-42)48(63)53-20-32-7-11-34(12-8-32)46-30(5)55-25-70-46/h7-18,25-27,29,38,40-41,43-45,61-62H,19-24H2,1-6H3,(H,53,63)(H,54,64)/t29-,38-,40+,41+,43+,44+,45+/m1/s1.
What are the key properties of (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1001.20 g/mol, XLogP of 5.54, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3,4-dihydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).