(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H66N10O8S2 — CID 138534223

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNCCNc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)C(C)(C)C)cc1
InChIInChI=1S/C56H66N10O8S2/c1-35(37-11-13-39(14-12-37)49-36(2)61-34-76-49)62-51(69)45-30-43(67)33-65(45)54(72)50(56(3,4)5)63-47(68)19-24-73-26-27-74-25-22-57-20-21-58-46-18-17-41(31-60-46)40-15-16-42-32-66(53(71)44(42)29-40)48(38-9-7-6-8-10-38)52(70)64-55-59-23-28-75-55/h6-18,23,28-29,31,34-35,43,45,48,50,57,67H,19-22,24-27,30,32-33H2,1-5H3,(H,58,60)(H,62,69)(H,63,68)(H,59,64,70)/t35-,43+,45-,48?,50+/m0/s1
InChIKeyQWZZQVNRVNTZTQ-RDQAYGNQSA-N
MW1071.34 g/mol
LogP6.77
Rot. Bonds24

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 138534223) has the molecular formula C56H66N10O8S2 and a molecular weight of 1071.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID138534223
Molecular FormulaC56H66N10O8S2
Molecular Weight1071.34 g/mol
Exact Mass1070.45
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNCCNc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)C(C)(C)C)cc1
InChIInChI=1S/C56H66N10O8S2/c1-35(37-11-13-39(14-12-37)49-36(2)61-34-76-49)62-51(69)45-30-43(67)33-65(45)54(72)50(56(3,4)5)63-47(68)19-24-73-26-27-74-25-22-57-20-21-58-46-18-17-41(31-60-46)40-15-16-42-32-66(53(71)44(42)29-40)48(38-9-7-6-8-10-38)52(70)64-55-59-23-28-75-55/h6-18,23,28-29,31,34-35,43,45,48,50,57,67H,19-22,24-27,30,32-33H2,1-5H3,(H,58,60)(H,62,69)(H,63,68)(H,59,64,70)/t35-,43+,45-,48?,50+/m0/s1
InChIKeyQWZZQVNRVNTZTQ-RDQAYGNQSA-N
XLogP6.77
TPSA229.34 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.34
LogP ≤ 56.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 138534223) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNCCNc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is QWZZQVNRVNTZTQ-RDQAYGNQSA-N. The full InChI is InChI=1S/C56H66N10O8S2/c1-35(37-11-13-39(14-12-37)49-36(2)61-34-76-49)62-51(69)45-30-43(67)33-65(45)54(72)50(56(3,4)5)63-47(68)19-24-73-26-27-74-25-22-57-20-21-58-46-18-17-41(31-60-46)40-15-16-42-32-66(53(71)44(42)29-40)48(38-9-7-6-8-10-38)52(70)64-55-59-23-28-75-55/h6-18,23,28-29,31,34-35,43,45,48,50,57,67H,19-22,24-27,30,32-33H2,1-5H3,(H,58,60)(H,62,69)(H,63,68)(H,59,64,70)/t35-,43+,45-,48?,50+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1071.34 g/mol, XLogP of 6.77, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138534223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).