methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C40H38N8O5 — CID 67147090

IUPACmethyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cnco5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C40H38N8O5/c1-46(40(51)52)35(29-7-3-2-4-8-29)39(50)48-20-6-10-33(48)37-43-22-31(45-37)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-21-42-36(44-30)32-9-5-19-47(32)38(49)34-23-41-24-53-34/h2-4,7-8,11-18,21-24,32-33,35H,5-6,9-10,19-20H2,1H3,(H,42,44)(H,43,45)(H,51,52)/t32-,33-,35+/m0/s1
InChIKeyUVRPXIONGIFUMY-RKAQNKOCSA-N
MW710.80 g/mol
LogP7.11
Rot. Bonds9

About methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67147090) has the molecular formula C40H38N8O5 and a molecular weight of 710.80 g/mol. Its IUPAC name is methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID67147090
Molecular FormulaC40H38N8O5
Molecular Weight710.80 g/mol
Exact Mass710.30
IUPAC Namemethyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cnco5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C40H38N8O5/c1-46(40(51)52)35(29-7-3-2-4-8-29)39(50)48-20-6-10-33(48)37-43-22-31(45-37)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-21-42-36(44-30)32-9-5-19-47(32)38(49)34-23-41-24-53-34/h2-4,7-8,11-18,21-24,32-33,35H,5-6,9-10,19-20H2,1H3,(H,42,44)(H,43,45)(H,51,52)/t32-,33-,35+/m0/s1
InChIKeyUVRPXIONGIFUMY-RKAQNKOCSA-N
XLogP7.11
TPSA164.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67147090) is methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cnco5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is UVRPXIONGIFUMY-RKAQNKOCSA-N. The full InChI is InChI=1S/C40H38N8O5/c1-46(40(51)52)35(29-7-3-2-4-8-29)39(50)48-20-6-10-33(48)37-43-22-31(45-37)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-21-42-36(44-30)32-9-5-19-47(32)38(49)34-23-41-24-53-34/h2-4,7-8,11-18,21-24,32-33,35H,5-6,9-10,19-20H2,1H3,(H,42,44)(H,43,45)(H,51,52)/t32-,33-,35+/m0/s1.
What are the key properties of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 710.80 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67147090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).