N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C54H68ClN11O9S2 — CID 138377572

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C54H68ClN11O9S2/c1-34-11-8-16-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-19-21-65(22-20-64)46(67)32-74-26-25-72-23-24-73-27-28-75-39-15-9-14-38(29-39)49(68)41-33-76-52(60-41)42-17-10-18-66(42)53(71)48(37-12-6-5-7-13-37)63-50(69)35(2)56-4/h8-9,11,14-16,29-31,33,35,37,42,48,56H,5-7,10,12-13,17-28,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/t35-,42-,48-/m0/s1
InChIKeyPLCDNLSIFCGNNG-GFKCZKLESA-N
MW1114.79 g/mol
LogP7.00
Rot. Bonds25

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 138377572) has the molecular formula C54H68ClN11O9S2 and a molecular weight of 1114.79 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID138377572
Molecular FormulaC54H68ClN11O9S2
Molecular Weight1114.79 g/mol
Exact Mass1113.43
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C54H68ClN11O9S2/c1-34-11-8-16-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-19-21-65(22-20-64)46(67)32-74-26-25-72-23-24-73-27-28-75-39-15-9-14-38(29-39)49(68)41-33-76-52(60-41)42-17-10-18-66(42)53(71)48(37-12-6-5-7-13-37)63-50(69)35(2)56-4/h8-9,11,14-16,29-31,33,35,37,42,48,56H,5-7,10,12-13,17-28,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/t35-,42-,48-/m0/s1
InChIKeyPLCDNLSIFCGNNG-GFKCZKLESA-N
XLogP7.00
TPSA231.67 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.79
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 138377572) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is PLCDNLSIFCGNNG-GFKCZKLESA-N. The full InChI is InChI=1S/C54H68ClN11O9S2/c1-34-11-8-16-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-19-21-65(22-20-64)46(67)32-74-26-25-72-23-24-73-27-28-75-39-15-9-14-38(29-39)49(68)41-33-76-52(60-41)42-17-10-18-66(42)53(71)48(37-12-6-5-7-13-37)63-50(69)35(2)56-4/h8-9,11,14-16,29-31,33,35,37,42,48,56H,5-7,10,12-13,17-28,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/t35-,42-,48-/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1114.79 g/mol, XLogP of 7.00, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138377572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).