(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C29H33FN4O5 — CID 146737666

IUPAC(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)CF)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C29H33FN4O5/c1-29(2,3)26(33-25(35)15-30)28(37)34-16-19(13-23(34)27(31)36)39-24-14-21(17-8-6-5-7-9-17)32-22-12-18(38-4)10-11-20(22)24/h5-12,14,19,23,26H,13,15-16H2,1-4H3,(H2,31,36)(H,33,35)/t19-,23+,26-/m1/s1
InChIKeyRJTAFXNOMSBYCS-FRPAHBMMSA-N
MW536.60 g/mol
LogP3.24
Rot. Bonds8

About (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 146737666) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID146737666
Molecular FormulaC29H33FN4O5
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)CF)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C29H33FN4O5/c1-29(2,3)26(33-25(35)15-30)28(37)34-16-19(13-23(34)27(31)36)39-24-14-21(17-8-6-5-7-9-17)32-22-12-18(38-4)10-11-20(22)24/h5-12,14,19,23,26H,13,15-16H2,1-4H3,(H2,31,36)(H,33,35)/t19-,23+,26-/m1/s1
InChIKeyRJTAFXNOMSBYCS-FRPAHBMMSA-N
XLogP3.24
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 146737666) is (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](NC(=O)CF)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is RJTAFXNOMSBYCS-FRPAHBMMSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-29(2,3)26(33-25(35)15-30)28(37)34-16-19(13-23(34)27(31)36)39-24-14-21(17-8-6-5-7-9-17)32-22-12-18(38-4)10-11-20(22)24/h5-12,14,19,23,26H,13,15-16H2,1-4H3,(H2,31,36)(H,33,35)/t19-,23+,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146737666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).