(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide

C29H27FN6O7S — CID 169198899

IUPAC(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2cc(-c3cnc([N+](=O)[O-])[nH]3)cs2)N(C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C29H27FN6O7S/c1-42-22-11-25(28(39)31-12-23-10-18(16-44-23)24-13-33-29(34-24)36(40)41)35(15-22)26(37)14-32-27(38)17-2-6-20(7-3-17)43-21-8-4-19(30)5-9-21/h2-10,13,16,22,25H,11-12,14-15H2,1H3,(H,31,39)(H,32,38)(H,33,34)/t22-,25+/m1/s1
InChIKeyKESUSZTWQPZMSJ-RDGATRHJSA-N
MW622.64 g/mol
LogP3.64
Rot. Bonds11

About (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169198899) has the molecular formula C29H27FN6O7S and a molecular weight of 622.64 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID169198899
Molecular FormulaC29H27FN6O7S
Molecular Weight622.64 g/mol
Exact Mass622.16
IUPAC Name(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2cc(-c3cnc([N+](=O)[O-])[nH]3)cs2)N(C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C29H27FN6O7S/c1-42-22-11-25(28(39)31-12-23-10-18(16-44-23)24-13-33-29(34-24)36(40)41)35(15-22)26(37)14-32-27(38)17-2-6-20(7-3-17)43-21-8-4-19(30)5-9-21/h2-10,13,16,22,25H,11-12,14-15H2,1H3,(H,31,39)(H,32,38)(H,33,34)/t22-,25+/m1/s1
InChIKeyKESUSZTWQPZMSJ-RDGATRHJSA-N
XLogP3.64
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.64
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (CID 169198899) is (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCc2cc(-c3cnc([N+](=O)[O-])[nH]3)cs2)N(C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1.
What is the InChIKey of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KESUSZTWQPZMSJ-RDGATRHJSA-N. The full InChI is InChI=1S/C29H27FN6O7S/c1-42-22-11-25(28(39)31-12-23-10-18(16-44-23)24-13-33-29(34-24)36(40)41)35(15-22)26(37)14-32-27(38)17-2-6-20(7-3-17)43-21-8-4-19(30)5-9-21/h2-10,13,16,22,25H,11-12,14-15H2,1H3,(H,31,39)(H,32,38)(H,33,34)/t22-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-methoxy-N-[[4-(2-nitro-1H-imidazol-5-yl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169198899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).