[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate

C51H53N5O4 — CID 58490763

IUPAC[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C51H53N5O4/c1-35(57)60-49(41-15-7-3-8-16-41)51(59)56-30-12-18-47(56)45-32-43(34-53-45)39-25-21-37(22-26-39)36-19-23-38(24-20-36)42-31-44(52-33-42)46-17-11-29-55(46)50(58)48(40-13-5-2-6-14-40)54-27-9-4-10-28-54/h2-3,5-8,13-16,19-26,33-34,46-49H,4,9-12,17-18,27-32H2,1H3/t46-,47-,48+,49-/m0/s1
InChIKeyAWEAVPWJFNEOJW-NEXNXERXSA-N
MW800.02 g/mol
LogP9.24
Rot. Bonds11

About [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate

[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate (PubChem CID 58490763) has the molecular formula C51H53N5O4 and a molecular weight of 800.02 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate
PubChem CID58490763
Molecular FormulaC51H53N5O4
Molecular Weight800.02 g/mol
Exact Mass799.41
IUPAC Name[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C51H53N5O4/c1-35(57)60-49(41-15-7-3-8-16-41)51(59)56-30-12-18-47(56)45-32-43(34-53-45)39-25-21-37(22-26-39)36-19-23-38(24-20-36)42-31-44(52-33-42)46-17-11-29-55(46)50(58)48(40-13-5-2-6-14-40)54-27-9-4-10-28-54/h2-3,5-8,13-16,19-26,33-34,46-49H,4,9-12,17-18,27-32H2,1H3/t46-,47-,48+,49-/m0/s1
InChIKeyAWEAVPWJFNEOJW-NEXNXERXSA-N
XLogP9.24
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[2-(2-methylphenoxy)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 58490529
(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 58490710
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate
CID 58490895

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate (CID 58490763) is [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate is CC(=O)O[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate?
The InChIKey is AWEAVPWJFNEOJW-NEXNXERXSA-N. The full InChI is InChI=1S/C51H53N5O4/c1-35(57)60-49(41-15-7-3-8-16-41)51(59)56-30-12-18-47(56)45-32-43(34-53-45)39-25-21-37(22-26-39)36-19-23-38(24-20-36)42-31-44(52-33-42)46-17-11-29-55(46)50(58)48(40-13-5-2-6-14-40)54-27-9-4-10-28-54/h2-3,5-8,13-16,19-26,33-34,46-49H,4,9-12,17-18,27-32H2,1H3/t46-,47-,48+,49-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate?
[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate has a molecular weight of 800.02 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl] acetate is sourced from PubChem (CID 58490763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).