methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate

C42H42N8O7 — CID 58516254

IUPACmethyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N[C@@H](C)c1ncc(-c2cccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)o3)c2)[nH]1)c1ccccc1
InChIInChI=1S/C42H42N8O7/c1-25(46-39(52)30(21-35(51)55-2)26-12-6-4-7-13-26)37-43-22-31(47-37)28-16-10-17-29(20-28)34-24-45-40(57-34)32-23-44-38(48-32)33-18-11-19-50(33)41(53)36(49-42(54)56-3)27-14-8-5-9-15-27/h4-10,12-17,20,22-25,30,33,36H,11,18-19,21H2,1-3H3,(H,43,47)(H,44,48)(H,46,52)(H,49,54)/t25-,30+,33-,36+/m0/s1
InChIKeyWEJXNYRWGNUFSU-JJOXSQEKSA-N
MW770.85 g/mol
LogP6.41
Rot. Bonds13

About methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate (PubChem CID 58516254) has the molecular formula C42H42N8O7 and a molecular weight of 770.85 g/mol. Its IUPAC name is methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate
PubChem CID58516254
Molecular FormulaC42H42N8O7
Molecular Weight770.85 g/mol
Exact Mass770.32
IUPAC Namemethyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N[C@@H](C)c1ncc(-c2cccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)o3)c2)[nH]1)c1ccccc1
InChIInChI=1S/C42H42N8O7/c1-25(46-39(52)30(21-35(51)55-2)26-12-6-4-7-13-26)37-43-22-31(47-37)28-16-10-17-29(20-28)34-24-45-40(57-34)32-23-44-38(48-32)33-18-11-19-50(33)41(53)36(49-42(54)56-3)27-14-8-5-9-15-27/h4-10,12-17,20,22-25,30,33,36H,11,18-19,21H2,1-3H3,(H,43,47)(H,44,48)(H,46,52)(H,49,54)/t25-,30+,33-,36+/m0/s1
InChIKeyWEJXNYRWGNUFSU-JJOXSQEKSA-N
XLogP6.41
TPSA197.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate (CID 58516254) is methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N[C@@H](C)c1ncc(-c2cccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)o3)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate?
The InChIKey is WEJXNYRWGNUFSU-JJOXSQEKSA-N. The full InChI is InChI=1S/C42H42N8O7/c1-25(46-39(52)30(21-35(51)55-2)26-12-6-4-7-13-26)37-43-22-31(47-37)28-16-10-17-29(20-28)34-24-45-40(57-34)32-23-44-38(48-32)33-18-11-19-50(33)41(53)36(49-42(54)56-3)27-14-8-5-9-15-27/h4-10,12-17,20,22-25,30,33,36H,11,18-19,21H2,1-3H3,(H,43,47)(H,44,48)(H,46,52)(H,49,54)/t25-,30+,33-,36+/m0/s1.
What are the key properties of methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate?
methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate has a molecular weight of 770.85 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[[(1S)-1-[5-[3-[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]ethyl]amino]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58516254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).