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

C48H58F3N9O8S — CID 134418894

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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(OCCOCCOCCOCCn3cc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C48H58F3N9O8S/c1-32(52-2)45(62)58-43(33-8-4-3-5-9-33)47(63)60-17-7-12-41(60)46-57-40(30-69-46)44(61)34-10-6-11-38(26-34)67-25-24-66-23-22-65-21-20-64-19-18-59-29-35(28-55-59)39-27-42(54-31-53-39)56-36-13-15-37(16-14-36)68-48(49,50)51/h6,10-11,13-16,26-33,41,43,52H,3-5,7-9,12,17-25H2,1-2H3,(H,58,62)(H,53,54,56)/t32-,41-,43-/m0/s1
InChIKeyJYTNQMGOMMOOBJ-OAOSONSNSA-N
MW978.11 g/mol
LogP7.14
Rot. Bonds25

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 134418894) has the molecular formula C48H58F3N9O8S and a molecular weight of 978.11 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID134418894
Molecular FormulaC48H58F3N9O8S
Molecular Weight978.11 g/mol
Exact Mass977.41
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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(OCCOCCOCCOCCn3cc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)cn3)c2)cs1)C1CCCCC1
InChIInChI=1S/C48H58F3N9O8S/c1-32(52-2)45(62)58-43(33-8-4-3-5-9-33)47(63)60-17-7-12-41(60)46-57-40(30-69-46)44(61)34-10-6-11-38(26-34)67-25-24-66-23-22-65-21-20-64-19-18-59-29-35(28-55-59)39-27-42(54-31-53-39)56-36-13-15-37(16-14-36)68-48(49,50)51/h6,10-11,13-16,26-33,41,43,52H,3-5,7-9,12,17-25H2,1-2H3,(H,58,62)(H,53,54,56)/t32-,41-,43-/m0/s1
InChIKeyJYTNQMGOMMOOBJ-OAOSONSNSA-N
XLogP7.14
TPSA193.18 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.11
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 134418894) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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(OCCOCCOCCOCCn3cc(-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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is JYTNQMGOMMOOBJ-OAOSONSNSA-N. The full InChI is InChI=1S/C48H58F3N9O8S/c1-32(52-2)45(62)58-43(33-8-4-3-5-9-33)47(63)60-17-7-12-41(60)46-57-40(30-69-46)44(61)34-10-6-11-38(26-34)67-25-24-66-23-22-65-21-20-64-19-18-59-29-35(28-55-59)39-27-42(54-31-53-39)56-36-13-15-37(16-14-36)68-48(49,50)51/h6,10-11,13-16,26-33,41,43,52H,3-5,7-9,12,17-25H2,1-2H3,(H,58,62)(H,53,54,56)/t32-,41-,43-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 978.11 g/mol, XLogP of 7.14, 25 rotatable bonds, 3 hydrogen bond donors, and 16 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-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 134418894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).