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

C60H72N10O8S2 — CID 138534221

IUPAC(2S)-1-[3,3-dimethyl-2-[3-[2-[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]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)CCOCCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H72N10O8S2/c1-40(42-13-15-44(16-14-42)53-41(2)63-39-80-53)64-55(72)49-12-9-23-69(49)58(75)54(60(3,4)5)65-51(71)21-29-76-31-33-78-34-32-77-30-28-67-24-26-68(27-25-67)50-20-19-46(37-62-50)45-17-18-47-38-70(57(74)48(47)36-45)52(43-10-7-6-8-11-43)56(73)66-59-61-22-35-79-59/h6-8,10-11,13-20,22,35-37,39-40,49,52,54H,9,12,21,23-34,38H2,1-5H3,(H,64,72)(H,65,71)(H,61,66,73)/t40-,49-,52?,54?/m0/s1
InChIKeyMXTGMPWZCYRRIY-MGCIGZJFSA-N
MW1125.43 g/mol
LogP7.93
Rot. Bonds24

About (2S)-1-[3,3-dimethyl-2-[3-[2-[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]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-[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]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 138534221) has the molecular formula C60H72N10O8S2 and a molecular weight of 1125.43 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[3-[2-[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]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-[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]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID138534221
Molecular FormulaC60H72N10O8S2
Molecular Weight1125.43 g/mol
Exact Mass1124.50
IUPAC Name(2S)-1-[3,3-dimethyl-2-[3-[2-[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]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)CCOCCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C60H72N10O8S2/c1-40(42-13-15-44(16-14-42)53-41(2)63-39-80-53)64-55(72)49-12-9-23-69(49)58(75)54(60(3,4)5)65-51(71)21-29-76-31-33-78-34-32-77-30-28-67-24-26-68(27-25-67)50-20-19-46(37-62-50)45-17-18-47-38-70(57(74)48(47)36-45)52(43-10-7-6-8-11-43)56(73)66-59-61-22-35-79-59/h6-8,10-11,13-20,22,35-37,39-40,49,52,54H,9,12,21,23-34,38H2,1-5H3,(H,64,72)(H,65,71)(H,61,66,73)/t40-,49-,52?,54?/m0/s1
InChIKeyMXTGMPWZCYRRIY-MGCIGZJFSA-N
XLogP7.93
TPSA200.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.43
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-1-[3,3-dimethyl-2-[3-[2-[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]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-[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]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-[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]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 138534221) is (2S)-1-[3,3-dimethyl-2-[3-[2-[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]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-[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]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-[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]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)CCOCCOCCOCCN2CCN(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-[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]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MXTGMPWZCYRRIY-MGCIGZJFSA-N. The full InChI is InChI=1S/C60H72N10O8S2/c1-40(42-13-15-44(16-14-42)53-41(2)63-39-80-53)64-55(72)49-12-9-23-69(49)58(75)54(60(3,4)5)65-51(71)21-29-76-31-33-78-34-32-77-30-28-67-24-26-68(27-25-67)50-20-19-46(37-62-50)45-17-18-47-38-70(57(74)48(47)36-45)52(43-10-7-6-8-11-43)56(73)66-59-61-22-35-79-59/h6-8,10-11,13-20,22,35-37,39-40,49,52,54H,9,12,21,23-34,38H2,1-5H3,(H,64,72)(H,65,71)(H,61,66,73)/t40-,49-,52?,54?/m0/s1.
What are the key properties of (2S)-1-[3,3-dimethyl-2-[3-[2-[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]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-[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]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1125.43 g/mol, XLogP of 7.93, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,3-dimethyl-2-[3-[2-[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]ethoxy]propanoylamino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138534221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).