(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H60F3N9O9S2 — CID 146309723

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C49H60F3N9O9S2/c1-31-42(71-30-56-31)34-12-10-32(11-13-34)26-54-45(64)40-25-37(62)29-61(40)46(65)43(48(2,3)4)58-41(63)18-19-68-20-21-69-22-23-70-38-16-14-35(15-17-38)57-47-55-28-39(49(50,51)52)44(59-47)53-27-33-8-7-9-36(24-33)60(5)72(6,66)67/h7-17,24,28,30,37,40,43,62H,18-23,25-27,29H2,1-6H3,(H,54,64)(H,58,63)(H2,53,55,57,59)/t37-,40+,43-/m1/s1
InChIKeyDRJLXMYTVYIROA-AKCINUCUSA-N
MW1040.20 g/mol
LogP6.29
Rot. Bonds23

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146309723) has the molecular formula C49H60F3N9O9S2 and a molecular weight of 1040.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146309723
Molecular FormulaC49H60F3N9O9S2
Molecular Weight1040.20 g/mol
Exact Mass1039.39
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C49H60F3N9O9S2/c1-31-42(71-30-56-31)34-12-10-32(11-13-34)26-54-45(64)40-25-37(62)29-61(40)46(65)43(48(2,3)4)58-41(63)18-19-68-20-21-69-22-23-70-38-16-14-35(15-17-38)57-47-55-28-39(49(50,51)52)44(59-47)53-27-33-8-7-9-36(24-33)60(5)72(6,66)67/h7-17,24,28,30,37,40,43,62H,18-23,25-27,29H2,1-6H3,(H,54,64)(H,58,63)(H2,53,55,57,59)/t37-,40+,43-/m1/s1
InChIKeyDRJLXMYTVYIROA-AKCINUCUSA-N
XLogP6.29
TPSA226.54 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.20
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146309723) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DRJLXMYTVYIROA-AKCINUCUSA-N. The full InChI is InChI=1S/C49H60F3N9O9S2/c1-31-42(71-30-56-31)34-12-10-32(11-13-34)26-54-45(64)40-25-37(62)29-61(40)46(65)43(48(2,3)4)58-41(63)18-19-68-20-21-69-22-23-70-38-16-14-35(15-17-38)57-47-55-28-39(49(50,51)52)44(59-47)53-27-33-8-7-9-36(24-33)60(5)72(6,66)67/h7-17,24,28,30,37,40,43,62H,18-23,25-27,29H2,1-6H3,(H,54,64)(H,58,63)(H2,53,55,57,59)/t37-,40+,43-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.20 g/mol, XLogP of 6.29, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146309723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).