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

C53H58N8O9S2 — CID 135172417

IUPAC(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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](CCCc2ncsc2-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/C53H58N8O9S2/c1-29(2)44(60-24-36-8-5-6-9-38(36)51(60)67)53(69)61-26-42(63)46(64)45(61)50(66)55-23-33-14-18-35(19-15-33)48-40(57-28-72-48)11-7-10-39(43-20-30(3)58-70-43)52(68)59-25-37(62)21-41(59)49(65)54-22-32-12-16-34(17-13-32)47-31(4)56-27-71-47/h5-6,8-9,12-20,27-29,37,39,41-42,44-46,62-64H,7,10-11,21-26H2,1-4H3,(H,54,65)(H,55,66)/t37-,39-,41+,42+,44+,45+,46+/m1/s1
InChIKeyMHQJTENAHFIRRE-BMCAUARJSA-N
MW1015.23 g/mol
LogP5.15
Rot. Bonds17

About (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135172417) has the molecular formula C53H58N8O9S2 and a molecular weight of 1015.23 g/mol. Its IUPAC name is (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID135172417
Molecular FormulaC53H58N8O9S2
Molecular Weight1015.23 g/mol
Exact Mass1014.38
IUPAC Name(2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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](CCCc2ncsc2-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/C53H58N8O9S2/c1-29(2)44(60-24-36-8-5-6-9-38(36)51(60)67)53(69)61-26-42(63)46(64)45(61)50(66)55-23-33-14-18-35(19-15-33)48-40(57-28-72-48)11-7-10-39(43-20-30(3)58-70-43)52(68)59-25-37(62)21-41(59)49(65)54-22-32-12-16-34(17-13-32)47-31(4)56-27-71-47/h5-6,8-9,12-20,27-29,37,39,41-42,44-46,62-64H,7,10-11,21-26H2,1-4H3,(H,54,65)(H,55,66)/t37-,39-,41+,42+,44+,45+,46+/m1/s1
InChIKeyMHQJTENAHFIRRE-BMCAUARJSA-N
XLogP5.15
TPSA231.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.23
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135172417) is (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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](CCCc2ncsc2-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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 MHQJTENAHFIRRE-BMCAUARJSA-N. The full InChI is InChI=1S/C53H58N8O9S2/c1-29(2)44(60-24-36-8-5-6-9-38(36)51(60)67)53(69)61-26-42(63)46(64)45(61)50(66)55-23-33-14-18-35(19-15-33)48-40(57-28-72-48)11-7-10-39(43-20-30(3)58-70-43)52(68)59-25-37(62)21-41(59)49(65)54-22-32-12-16-34(17-13-32)47-31(4)56-27-71-47/h5-6,8-9,12-20,27-29,37,39,41-42,44-46,62-64H,7,10-11,21-26H2,1-4H3,(H,54,65)(H,55,66)/t37-,39-,41+,42+,44+,45+,46+/m1/s1.
What are the key properties of (2S,3R,4S)-3,4-dihydroxy-N-[[4-[4-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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 1015.23 g/mol, XLogP of 5.15, 17 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-[(4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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 135172417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).