(2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone

C48H54N8O2S2 — CID 67962667

IUPAC(2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCCCC1)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N5CCCCC5)[nH]4)s3)s2)[nH]1
InChIInChI=1S/C48H54N8O2S2/c57-47(43(33-15-5-1-6-16-33)53-25-9-3-10-26-53)55-29-13-19-37(55)45-49-31-35(51-45)39-21-23-41(59-39)42-24-22-40(60-42)36-32-50-46(52-36)38-20-14-30-56(38)48(58)44(34-17-7-2-8-18-34)54-27-11-4-12-28-54/h1-2,5-8,15-18,21-24,31-32,37-38,43-44H,3-4,9-14,19-20,25-30H2,(H,49,51)(H,50,52)/t37-,38+,43-,44+
InChIKeyIWTPXTLMFFTMPX-HNKLUVGHSA-N
MW839.15 g/mol
LogP10.04
Rot. Bonds11

About (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone

(2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 67962667) has the molecular formula C48H54N8O2S2 and a molecular weight of 839.15 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
PubChem CID67962667
Molecular FormulaC48H54N8O2S2
Molecular Weight839.15 g/mol
Exact Mass838.38
IUPAC Name(2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCCCC1)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N5CCCCC5)[nH]4)s3)s2)[nH]1
InChIInChI=1S/C48H54N8O2S2/c57-47(43(33-15-5-1-6-16-33)53-25-9-3-10-26-53)55-29-13-19-37(55)45-49-31-35(51-45)39-21-23-41(59-39)42-24-22-40(60-42)36-32-50-46(52-36)38-20-14-30-56(38)48(58)44(34-17-7-2-8-18-34)54-27-11-4-12-28-54/h1-2,5-8,15-18,21-24,31-32,37-38,43-44H,3-4,9-14,19-20,25-30H2,(H,49,51)(H,50,52)/t37-,38+,43-,44+
InChIKeyIWTPXTLMFFTMPX-HNKLUVGHSA-N
XLogP10.04
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.15
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone (CID 67962667) is (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone is O=C([C@@H](c1ccccc1)N1CCCCC1)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](c5ccccc5)N5CCCCC5)[nH]4)s3)s2)[nH]1.
What is the InChIKey of (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is IWTPXTLMFFTMPX-HNKLUVGHSA-N. The full InChI is InChI=1S/C48H54N8O2S2/c57-47(43(33-15-5-1-6-16-33)53-25-9-3-10-26-53)55-29-13-19-37(55)45-49-31-35(51-45)39-21-23-41(59-39)42-24-22-40(60-42)36-32-50-46(52-36)38-20-14-30-56(38)48(58)44(34-17-7-2-8-18-34)54-27-11-4-12-28-54/h1-2,5-8,15-18,21-24,31-32,37-38,43-44H,3-4,9-14,19-20,25-30H2,(H,49,51)(H,50,52)/t37-,38+,43-,44+.
What are the key properties of (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone?
(2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 839.15 g/mol, XLogP of 10.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[(2S)-2-[5-[5-[5-[2-[(2R)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 67962667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).