[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C44H43N7O5 — CID 67464727

IUPAC[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(CO)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H43N7O5/c1-49(44(55)56)39(33-7-3-2-4-8-33)43(54)51-24-6-10-38(51)41-46-26-36(48-41)32-21-17-30(18-22-32)29-15-19-31(20-16-29)35-25-45-40(47-35)37-9-5-23-50(37)42(53)34-13-11-28(27-52)12-14-34/h2-4,7-8,11-22,25-26,37-39,52H,5-6,9-10,23-24,27H2,1H3,(H,45,47)(H,46,48)(H,55,56)/t37-,38-,39+/m0/s1
InChIKeyNJOATVLXHKAFPF-VDYROPKHSA-N
MW749.87 g/mol
LogP7.62
Rot. Bonds10

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67464727) has the molecular formula C44H43N7O5 and a molecular weight of 749.87 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
PubChem CID67464727
Molecular FormulaC44H43N7O5
Molecular Weight749.87 g/mol
Exact Mass749.33
IUPAC Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(CO)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H43N7O5/c1-49(44(55)56)39(33-7-3-2-4-8-33)43(54)51-24-6-10-38(51)41-46-26-36(48-41)32-21-17-30(18-22-32)29-15-19-31(20-16-29)35-25-45-40(47-35)37-9-5-23-50(37)42(53)34-13-11-28(27-52)12-14-34/h2-4,7-8,11-22,25-26,37-39,52H,5-6,9-10,23-24,27H2,1H3,(H,45,47)(H,46,48)(H,55,56)/t37-,38-,39+/m0/s1
InChIKeyNJOATVLXHKAFPF-VDYROPKHSA-N
XLogP7.62
TPSA158.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic 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-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67464727) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is CN(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccc(CO)cc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The InChIKey is NJOATVLXHKAFPF-VDYROPKHSA-N. The full InChI is InChI=1S/C44H43N7O5/c1-49(44(55)56)39(33-7-3-2-4-8-33)43(54)51-24-6-10-38(51)41-46-26-36(48-41)32-21-17-30(18-22-32)29-15-19-31(20-16-29)35-25-45-40(47-35)37-9-5-23-50(37)42(53)34-13-11-28(27-52)12-14-34/h2-4,7-8,11-22,25-26,37-39,52H,5-6,9-10,23-24,27H2,1H3,(H,45,47)(H,46,48)(H,55,56)/t37-,38-,39+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 749.87 g/mol, XLogP of 7.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 67464727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).