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

C58H68N10O7S2 — CID 138534220

IUPAC(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-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]2CCCN2C(=O)C(NC(=O)CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H68N10O7S2/c1-38(40-13-15-42(16-14-40)51-39(2)61-37-77-51)62-53(70)47-12-9-23-67(47)56(73)52(58(3,4)5)63-49(69)21-29-74-31-32-75-30-28-65-24-26-66(27-25-65)48-20-19-44(35-60-48)43-17-18-45-36-68(55(72)46(45)34-43)50(41-10-7-6-8-11-41)54(71)64-57-59-22-33-76-57/h6-8,10-11,13-20,22,33-35,37-38,47,50,52H,9,12,21,23-32,36H2,1-5H3,(H,62,70)(H,63,69)(H,59,64,71)/t38-,47-,50?,52?/m0/s1
InChIKeyKPXSOQKBZKKXKU-FGAUCZQRSA-N
MW1081.38 g/mol
LogP7.92
Rot. Bonds21

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

(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 138534220) has the molecular formula C58H68N10O7S2 and a molecular weight of 1081.38 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID138534220
Molecular FormulaC58H68N10O7S2
Molecular Weight1081.38 g/mol
Exact Mass1080.47
IUPAC Name(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-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]2CCCN2C(=O)C(NC(=O)CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H68N10O7S2/c1-38(40-13-15-42(16-14-40)51-39(2)61-37-77-51)62-53(70)47-12-9-23-67(47)56(73)52(58(3,4)5)63-49(69)21-29-74-31-32-75-30-28-65-24-26-66(27-25-65)48-20-19-44(35-60-48)43-17-18-45-36-68(55(72)46(45)34-43)50(41-10-7-6-8-11-41)54(71)64-57-59-22-33-76-57/h6-8,10-11,13-20,22,33-35,37-38,47,50,52H,9,12,21,23-32,36H2,1-5H3,(H,62,70)(H,63,69)(H,59,64,71)/t38-,47-,50?,52?/m0/s1
InChIKeyKPXSOQKBZKKXKU-FGAUCZQRSA-N
XLogP7.92
TPSA191.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-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)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 138534220) is (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-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]2CCCN2C(=O)C(NC(=O)CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cn3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KPXSOQKBZKKXKU-FGAUCZQRSA-N. The full InChI is InChI=1S/C58H68N10O7S2/c1-38(40-13-15-42(16-14-40)51-39(2)61-37-77-51)62-53(70)47-12-9-23-67(47)56(73)52(58(3,4)5)63-49(69)21-29-74-31-32-75-30-28-65-24-26-66(27-25-65)48-20-19-44(35-60-48)43-17-18-45-36-68(55(72)46(45)34-43)50(41-10-7-6-8-11-41)54(71)64-57-59-22-33-76-57/h6-8,10-11,13-20,22,33-35,37-38,47,50,52H,9,12,21,23-32,36H2,1-5H3,(H,62,70)(H,63,69)(H,59,64,71)/t38-,47-,50?,52?/m0/s1.
What are the key properties of (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1081.38 g/mol, XLogP of 7.92, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138534220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).