methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C44H44N8O7 — CID 58516313

IUPACmethyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H44N8O7/c1-57-37(53)23-31(27-11-5-3-6-12-27)42(54)51-21-9-15-34(51)39-45-24-32(48-39)28-17-19-29(20-18-28)36-26-47-41(59-36)33-25-46-40(49-33)35-16-10-22-52(35)43(55)38(50-44(56)58-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,24-26,31,34-35,38H,9-10,15-16,21-23H2,1-2H3,(H,45,48)(H,46,49)(H,50,56)/t31-,34+,35+,38-/m1/s1
InChIKeyUOZCJVMQGSDVKV-NZIKTVAASA-N
MW796.89 g/mol
LogP6.89
Rot. Bonds12

About methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58516313) has the molecular formula C44H44N8O7 and a molecular weight of 796.89 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
PubChem CID58516313
Molecular FormulaC44H44N8O7
Molecular Weight796.89 g/mol
Exact Mass796.33
IUPAC Namemethyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H44N8O7/c1-57-37(53)23-31(27-11-5-3-6-12-27)42(54)51-21-9-15-34(51)39-45-24-32(48-39)28-17-19-29(20-18-28)36-26-47-41(59-36)33-25-46-40(49-33)35-16-10-22-52(35)43(55)38(50-44(56)58-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,24-26,31,34-35,38H,9-10,15-16,21-23H2,1-2H3,(H,45,48)(H,46,49)(H,50,56)/t31-,34+,35+,38-/m1/s1
InChIKeyUOZCJVMQGSDVKV-NZIKTVAASA-N
XLogP6.89
TPSA188.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58516313) is methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The InChIKey is UOZCJVMQGSDVKV-NZIKTVAASA-N. The full InChI is InChI=1S/C44H44N8O7/c1-57-37(53)23-31(27-11-5-3-6-12-27)42(54)51-21-9-15-34(51)39-45-24-32(48-39)28-17-19-29(20-18-28)36-26-47-41(59-36)33-25-46-40(49-33)35-16-10-22-52(35)43(55)38(50-44(56)58-2)30-13-7-4-8-14-30/h3-8,11-14,17-20,24-26,31,34-35,38H,9-10,15-16,21-23H2,1-2H3,(H,45,48)(H,46,49)(H,50,56)/t31-,34+,35+,38-/m1/s1.
What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 796.89 g/mol, XLogP of 6.89, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).