(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C46H54F3N9O7S — CID 134418893

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCn3cc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C46H54F3N9O7S/c1-30(50-2)43(60)56-41(31-8-4-3-5-9-31)45(61)58-17-7-12-39(58)44-55-38(28-66-44)42(59)32-10-6-11-36(24-32)64-23-22-63-21-20-62-19-18-57-27-33(26-53-57)37-25-40(52-29-51-37)54-34-13-15-35(16-14-34)65-46(47,48)49/h6,10-11,13-16,24-31,39,41,50H,3-5,7-9,12,17-23H2,1-2H3,(H,56,60)(H,51,52,54)/t30-,39-,41-/m0/s1
InChIKeyHNXJOCJSBDOCLD-LTAZZEFCSA-N
MW934.05 g/mol
LogP7.12
Rot. Bonds22

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 134418893) has the molecular formula C46H54F3N9O7S and a molecular weight of 934.05 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID134418893
Molecular FormulaC46H54F3N9O7S
Molecular Weight934.05 g/mol
Exact Mass933.38
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCn3cc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C46H54F3N9O7S/c1-30(50-2)43(60)56-41(31-8-4-3-5-9-31)45(61)58-17-7-12-39(58)44-55-38(28-66-44)42(59)32-10-6-11-36(24-32)64-23-22-63-21-20-62-19-18-57-27-33(26-53-57)37-25-40(52-29-51-37)54-34-13-15-35(16-14-34)65-46(47,48)49/h6,10-11,13-16,24-31,39,41,50H,3-5,7-9,12,17-23H2,1-2H3,(H,56,60)(H,51,52,54)/t30-,39-,41-/m0/s1
InChIKeyHNXJOCJSBDOCLD-LTAZZEFCSA-N
XLogP7.12
TPSA183.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.05
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 134418893) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCn3cc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cn3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is HNXJOCJSBDOCLD-LTAZZEFCSA-N. The full InChI is InChI=1S/C46H54F3N9O7S/c1-30(50-2)43(60)56-41(31-8-4-3-5-9-31)45(61)58-17-7-12-39(58)44-55-38(28-66-44)42(59)32-10-6-11-36(24-32)64-23-22-63-21-20-62-19-18-57-27-33(26-53-57)37-25-40(52-29-51-37)54-34-13-15-35(16-14-34)65-46(47,48)49/h6,10-11,13-16,24-31,39,41,50H,3-5,7-9,12,17-23H2,1-2H3,(H,56,60)(H,51,52,54)/t30-,39-,41-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 934.05 g/mol, XLogP of 7.12, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 134418893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).