methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C52H56N6O6 — CID 159818861

IUPACmethyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C
InChIInChI=1S/C52H56N6O6/c1-32(2)39(28-46(59)63-4)51(61)57-24-12-18-44(57)50-54-31-43(56-50)38-26-33(3)48(40(27-38)34-14-8-6-9-15-34)37-22-20-36(21-23-37)42-30-53-49(55-42)45-19-13-25-58(45)52(62)41(29-47(60)64-5)35-16-10-7-11-17-35/h6-11,14-17,20-23,26-27,30-32,39,41,44-45H,12-13,18-19,24-25,28-29H2,1-5H3,(H,53,55)(H,54,56)/t39-,41+,44-,45-/m0/s1
InChIKeyKJKSWQUDDDMJAO-DKYZYOQPSA-N
MW861.06 g/mol
LogP9.62
Rot. Bonds14

About methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159818861) has the molecular formula C52H56N6O6 and a molecular weight of 861.06 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID159818861
Molecular FormulaC52H56N6O6
Molecular Weight861.06 g/mol
Exact Mass860.43
IUPAC Namemethyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C
InChIInChI=1S/C52H56N6O6/c1-32(2)39(28-46(59)63-4)51(61)57-24-12-18-44(57)50-54-31-43(56-50)38-26-33(3)48(40(27-38)34-14-8-6-9-15-34)37-22-20-36(21-23-37)42-30-53-49(55-42)45-19-13-25-58(45)52(62)41(29-47(60)64-5)35-16-10-7-11-17-35/h6-11,14-17,20-23,26-27,30-32,39,41,44-45H,12-13,18-19,24-25,28-29H2,1-5H3,(H,53,55)(H,54,56)/t39-,41+,44-,45-/m0/s1
InChIKeyKJKSWQUDDDMJAO-DKYZYOQPSA-N
XLogP9.62
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.06
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-6-phenylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647050
methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 58490385
methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]buta-1,3-diynyl]-3-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 157170683
CID 90743791
CID 90743791
methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 71594817
methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58257406
methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate
CID 138604748
methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 59610495
methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate
CID 158094160
methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 58490366
methyl (3R)-4-[(2S)-2-[5-[4-[2,5-difluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-4-oxobutanoate
CID 58490472
methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647097

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159818861) is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(=O)OC)c5ccccc5)[nH]4)cc3)c(-c3ccccc3)c2)[nH]1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is KJKSWQUDDDMJAO-DKYZYOQPSA-N. The full InChI is InChI=1S/C52H56N6O6/c1-32(2)39(28-46(59)63-4)51(61)57-24-12-18-44(57)50-54-31-43(56-50)38-26-33(3)48(40(27-38)34-14-8-6-9-15-34)37-22-20-36(21-23-37)42-30-53-49(55-42)45-19-13-25-58(45)52(62)41(29-47(60)64-5)35-16-10-7-11-17-35/h6-11,14-17,20-23,26-27,30-32,39,41,44-45H,12-13,18-19,24-25,28-29H2,1-5H3,(H,53,55)(H,54,56)/t39-,41+,44-,45-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 861.06 g/mol, XLogP of 9.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-methoxy-4-oxo-2-phenylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-methyl-5-phenylphenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159818861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).