(2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide

C41H37FN6O6 — CID 59450047

IUPAC(2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C41H37FN6O6/c42-28-21-27(16-17-29(28)46-38(51)33-14-8-20-48(33)41(53)36(50)25-11-5-2-6-12-25)39-43-23-34(54-39)26-15-18-30-31(22-26)45-37(44-30)32-13-7-19-47(32)40(52)35(49)24-9-3-1-4-10-24/h1-6,9-12,15-18,21-23,32-33,35-36,49-50H,7-8,13-14,19-20H2,(H,44,45)(H,46,51)/t32-,33-,35+,36+/m0/s1
InChIKeyFZFKUGIWYMEKAX-WKEQUWASSA-N
MW728.78 g/mol
LogP6.08
Rot. Bonds9

About (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 59450047) has the molecular formula C41H37FN6O6 and a molecular weight of 728.78 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID59450047
Molecular FormulaC41H37FN6O6
Molecular Weight728.78 g/mol
Exact Mass728.28
IUPAC Name(2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C41H37FN6O6/c42-28-21-27(16-17-29(28)46-38(51)33-14-8-20-48(33)41(53)36(50)25-11-5-2-6-12-25)39-43-23-34(54-39)26-15-18-30-31(22-26)45-37(44-30)32-13-7-19-47(32)40(52)35(49)24-9-3-1-4-10-24/h1-6,9-12,15-18,21-23,32-33,35-36,49-50H,7-8,13-14,19-20H2,(H,44,45)(H,46,51)/t32-,33-,35+,36+/m0/s1
InChIKeyFZFKUGIWYMEKAX-WKEQUWASSA-N
XLogP6.08
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 59450047) is (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is FZFKUGIWYMEKAX-WKEQUWASSA-N. The full InChI is InChI=1S/C41H37FN6O6/c42-28-21-27(16-17-29(28)46-38(51)33-14-8-20-48(33)41(53)36(50)25-11-5-2-6-12-25)39-43-23-34(54-39)26-15-18-30-31(22-26)45-37(44-30)32-13-7-19-47(32)40(52)35(49)24-9-3-1-4-10-24/h1-6,9-12,15-18,21-23,32-33,35-36,49-50H,7-8,13-14,19-20H2,(H,44,45)(H,46,51)/t32-,33-,35+,36+/m0/s1.
What are the key properties of (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 728.78 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59450047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).