[(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

C39H36N8O5 — CID 68607362

IUPAC[(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
SMILESO=C(O)N[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/C39H36N8O5/c48-37(33-22-40-23-52-33)46-18-4-8-31(46)35-41-20-29(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-42-36(44-30)32-9-5-19-47(32)38(49)34(45-39(50)51)28-6-2-1-3-7-28/h1-3,6-7,10-17,20-23,31-32,34,45H,4-5,8-9,18-19H2,(H,41,43)(H,42,44)(H,50,51)/t31-,32-,34+/m0/s1
InChIKeyVGYVSABYPPEUDU-VDCPHJTRSA-N
MW696.77 g/mol
LogP6.77
Rot. Bonds9

About [(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

[(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 68607362) has the molecular formula C39H36N8O5 and a molecular weight of 696.77 g/mol. Its IUPAC name is [(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 Name[(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 CID68607362
Molecular FormulaC39H36N8O5
Molecular Weight696.77 g/mol
Exact Mass696.28
IUPAC Name[(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
SMILESO=C(O)N[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/C39H36N8O5/c48-37(33-22-40-23-52-33)46-18-4-8-31(46)35-41-20-29(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-42-36(44-30)32-9-5-19-47(32)38(49)34(45-39(50)51)28-6-2-1-3-7-28/h1-3,6-7,10-17,20-23,31-32,34,45H,4-5,8-9,18-19H2,(H,41,43)(H,42,44)(H,50,51)/t31-,32-,34+/m0/s1
InChIKeyVGYVSABYPPEUDU-VDCPHJTRSA-N
XLogP6.77
TPSA173.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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 [(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 68607362) is [(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 [(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 [(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 O=C(O)N[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 [(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 VGYVSABYPPEUDU-VDCPHJTRSA-N. The full InChI is InChI=1S/C39H36N8O5/c48-37(33-22-40-23-52-33)46-18-4-8-31(46)35-41-20-29(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)30-21-42-36(44-30)32-9-5-19-47(32)38(49)34(45-39(50)51)28-6-2-1-3-7-28/h1-3,6-7,10-17,20-23,31-32,34,45H,4-5,8-9,18-19H2,(H,41,43)(H,42,44)(H,50,51)/t31-,32-,34+/m0/s1.
What are the key properties of [(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?
[(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 696.77 g/mol, XLogP of 6.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 68607362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).