(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C43H52FN7O9S — CID 166630624

IUPAC(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C43H52FN7O9S/c1-26-38(61-25-47-26)28-7-5-27(6-8-28)21-46-41(56)35-20-32(52)22-51(35)42(57)39(43(2,3)4)50-37(54)24-60-18-16-58-15-17-59-23-36(53)48-31-12-9-29(10-13-31)40(55)49-34-14-11-30(44)19-33(34)45/h5-14,19,25,32,35,39,52H,15-18,20-24,45H2,1-4H3,(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t32-,35+,39+/m1/s1
InChIKeyPZHPXXZQHPOAGY-PRDAUTAQSA-N
MW861.99 g/mol
LogP3.89
Rot. Bonds19

About (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166630624) has the molecular formula C43H52FN7O9S and a molecular weight of 861.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID166630624
Molecular FormulaC43H52FN7O9S
Molecular Weight861.99 g/mol
Exact Mass861.35
IUPAC Name(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C43H52FN7O9S/c1-26-38(61-25-47-26)28-7-5-27(6-8-28)21-46-41(56)35-20-32(52)22-51(35)42(57)39(43(2,3)4)50-37(54)24-60-18-16-58-15-17-59-23-36(53)48-31-12-9-29(10-13-31)40(55)49-34-14-11-30(44)19-33(34)45/h5-14,19,25,32,35,39,52H,15-18,20-24,45H2,1-4H3,(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t32-,35+,39+/m1/s1
InChIKeyPZHPXXZQHPOAGY-PRDAUTAQSA-N
XLogP3.89
TPSA223.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.99
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166630624) is (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCOCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PZHPXXZQHPOAGY-PRDAUTAQSA-N. The full InChI is InChI=1S/C43H52FN7O9S/c1-26-38(61-25-47-26)28-7-5-27(6-8-28)21-46-41(56)35-20-32(52)22-51(35)42(57)39(43(2,3)4)50-37(54)24-60-18-16-58-15-17-59-23-36(53)48-31-12-9-29(10-13-31)40(55)49-34-14-11-30(44)19-33(34)45/h5-14,19,25,32,35,39,52H,15-18,20-24,45H2,1-4H3,(H,46,56)(H,48,53)(H,49,55)(H,50,54)/t32-,35+,39+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 861.99 g/mol, XLogP of 3.89, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[[2-[2-[2-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166630624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).