(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

C50H53N5O3 — CID 58490529

IUPAC(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
SMILESCc1ccccc1OCC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1
InChIInChI=1S/C50H53N5O3/c1-35-12-6-7-17-47(35)58-34-48(56)54-28-10-15-45(54)43-30-41(32-51-43)38-22-18-36(19-23-38)37-20-24-39(25-21-37)42-31-44(52-33-42)46-16-11-29-55(46)50(57)49(40-13-4-2-5-14-40)53-26-8-3-9-27-53/h2,4-7,12-14,17-25,32-33,45-46,49H,3,8-11,15-16,26-31,34H2,1H3/t45-,46-,49+/m0/s1
InChIKeyDYJUTLLLPINBAX-ZCSHAPBYSA-N
MW772.01 g/mol
LogP9.32
Rot. Bonds11

About (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

(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 (PubChem CID 58490529) has the molecular formula C50H53N5O3 and a molecular weight of 772.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58490529
Molecular FormulaC50H53N5O3
Molecular Weight772.01 g/mol
Exact Mass771.41
IUPAC Name(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
SMILESCc1ccccc1OCC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1
InChIInChI=1S/C50H53N5O3/c1-35-12-6-7-17-47(35)58-34-48(56)54-28-10-15-45(54)43-30-41(32-51-43)38-22-18-36(19-23-38)37-20-24-39(25-21-37)42-31-44(52-33-42)46-16-11-29-55(46)50(57)49(40-13-4-2-5-14-40)53-26-8-3-9-27-53/h2,4-7,12-14,17-25,32-33,45-46,49H,3,8-11,15-16,26-31,34H2,1H3/t45-,46-,49+/m0/s1
InChIKeyDYJUTLLLPINBAX-ZCSHAPBYSA-N
XLogP9.32
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1OCC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1.
What is the InChIKey of (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?
The InChIKey is DYJUTLLLPINBAX-ZCSHAPBYSA-N. The full InChI is InChI=1S/C50H53N5O3/c1-35-12-6-7-17-47(35)58-34-48(56)54-28-10-15-45(54)43-30-41(32-51-43)38-22-18-36(19-23-38)37-20-24-39(25-21-37)42-31-44(52-33-42)46-16-11-29-55(46)50(57)49(40-13-4-2-5-14-40)53-26-8-3-9-27-53/h2,4-7,12-14,17-25,32-33,45-46,49H,3,8-11,15-16,26-31,34H2,1H3/t45-,46-,49+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 772.01 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58490529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).