tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C50H62N6O7 — CID 58449661

IUPACtert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(C3CCN(C(=O)C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H62N6O7/c1-49(2,3)62-42(57)31-38(35-15-9-7-10-16-35)45(58)55-27-13-19-40(55)44-51-32-39(52-44)36-23-21-33(22-24-36)34-25-29-54(30-26-34)46(59)41-20-14-28-56(41)47(60)43(37-17-11-8-12-18-37)53-48(61)63-50(4,5)6/h7-12,15-18,21-24,32,34,38,40-41,43H,13-14,19-20,25-31H2,1-6H3,(H,51,52)(H,53,61)/t38-,40?,41?,43?/m1/s1
InChIKeyAYDBQSZIKKESLY-ZEWSQGGUSA-N
MW859.08 g/mol
LogP8.22
Rot. Bonds11

About tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58449661) has the molecular formula C50H62N6O7 and a molecular weight of 859.08 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
PubChem CID58449661
Molecular FormulaC50H62N6O7
Molecular Weight859.08 g/mol
Exact Mass858.47
IUPAC Nametert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(C3CCN(C(=O)C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H62N6O7/c1-49(2,3)62-42(57)31-38(35-15-9-7-10-16-35)45(58)55-27-13-19-40(55)44-51-32-39(52-44)36-23-21-33(22-24-36)34-25-29-54(30-26-34)46(59)41-20-14-28-56(41)47(60)43(37-17-11-8-12-18-37)53-48(61)63-50(4,5)6/h7-12,15-18,21-24,32,34,38,40-41,43H,13-14,19-20,25-31H2,1-6H3,(H,51,52)(H,53,61)/t38-,40?,41?,43?/m1/s1
InChIKeyAYDBQSZIKKESLY-ZEWSQGGUSA-N
XLogP8.22
TPSA154.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-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 tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The IUPAC name of tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58449661) is tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The canonical SMILES for tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is CC(C)(C)OC(=O)C[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(C3CCN(C(=O)C4CCCN4C(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The InChIKey is AYDBQSZIKKESLY-ZEWSQGGUSA-N. The full InChI is InChI=1S/C50H62N6O7/c1-49(2,3)62-42(57)31-38(35-15-9-7-10-16-35)45(58)55-27-13-19-40(55)44-51-32-39(52-44)36-23-21-33(22-24-36)34-25-29-54(30-26-34)46(59)41-20-14-28-56(41)47(60)43(37-17-11-8-12-18-37)53-48(61)63-50(4,5)6/h7-12,15-18,21-24,32,34,38,40-41,43H,13-14,19-20,25-31H2,1-6H3,(H,51,52)(H,53,61)/t38-,40?,41?,43?/m1/s1.
What are the key properties of tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 859.08 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-[5-[4-[1-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58449661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).