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

C61H71N9O9S2 — CID 138534224

IUPAC(2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)CCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C61H71N9O9S2/c1-3-4-11-51(60(76)69-26-8-12-52(69)57(73)63-39-43-13-15-46(16-14-43)56-42(2)64-41-81-56)65-53(71)23-31-77-33-35-79-36-34-78-32-24-54(72)68-29-27-67(28-30-68)49-21-19-44(20-22-49)47-17-18-48-40-70(59(75)50(48)38-47)55(45-9-6-5-7-10-45)58(74)66-61-62-25-37-80-61/h5-7,9-10,13-22,25,37-38,41,51-52,55H,3-4,8,11-12,23-24,26-36,39-40H2,1-2H3,(H,63,73)(H,65,71)(H,62,66,74)/t51-,52-,55?/m0/s1
InChIKeyNFWKNPKROVKPOW-OSOIBJRFSA-N
MW1138.43 g/mol
LogP8.04
Rot. Bonds27

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

(2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 138534224) has the molecular formula C61H71N9O9S2 and a molecular weight of 1138.43 g/mol. Its IUPAC name is (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID138534224
Molecular FormulaC61H71N9O9S2
Molecular Weight1138.43 g/mol
Exact Mass1137.48
IUPAC Name(2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)CCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C61H71N9O9S2/c1-3-4-11-51(60(76)69-26-8-12-52(69)57(73)63-39-43-13-15-46(16-14-43)56-42(2)64-41-81-56)65-53(71)23-31-77-33-35-79-36-34-78-32-24-54(72)68-29-27-67(28-30-68)49-21-19-44(20-22-49)47-17-18-48-40-70(59(75)50(48)38-47)55(45-9-6-5-7-10-45)58(74)66-61-62-25-37-80-61/h5-7,9-10,13-22,25,37-38,41,51-52,55H,3-4,8,11-12,23-24,26-36,39-40H2,1-2H3,(H,63,73)(H,65,71)(H,62,66,74)/t51-,52-,55?/m0/s1
InChIKeyNFWKNPKROVKPOW-OSOIBJRFSA-N
XLogP8.04
TPSA204.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.43
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide (CID 138534224) is (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)CCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.
What is the InChIKey of (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is NFWKNPKROVKPOW-OSOIBJRFSA-N. The full InChI is InChI=1S/C61H71N9O9S2/c1-3-4-11-51(60(76)69-26-8-12-52(69)57(73)63-39-43-13-15-46(16-14-43)56-42(2)64-41-81-56)65-53(71)23-31-77-33-35-79-36-34-78-32-24-54(72)68-29-27-67(28-30-68)49-21-19-44(20-22-49)47-17-18-48-40-70(59(75)50(48)38-47)55(45-9-6-5-7-10-45)58(74)66-61-62-25-37-80-61/h5-7,9-10,13-22,25,37-38,41,51-52,55H,3-4,8,11-12,23-24,26-36,39-40H2,1-2H3,(H,63,73)(H,65,71)(H,62,66,74)/t51-,52-,55?/m0/s1.
What are the key properties of (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1138.43 g/mol, XLogP of 8.04, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[3-[2-[2-[3-oxo-3-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]propoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).