2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone

C42H38N4O2S2 — CID 138481518

IUPAC2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)s4)cc3)cc2)s1
InChIInChI=1S/C42H38N4O2S2/c47-39(25-29-9-3-1-4-10-29)45-23-7-13-35(45)41-43-27-37(49-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-28-44-42(50-38)36-14-8-24-46(36)40(48)26-30-11-5-2-6-12-30/h1-6,9-12,15-22,27-28,35-36H,7-8,13-14,23-26H2/t35-,36-/m0/s1
InChIKeySSIFMQVIIOGKHT-ZPGRZCPFSA-N
MW694.93 g/mol
LogP9.41
Rot. Bonds9

About 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone

2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 138481518) has the molecular formula C42H38N4O2S2 and a molecular weight of 694.93 g/mol. Its IUPAC name is 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID138481518
Molecular FormulaC42H38N4O2S2
Molecular Weight694.93 g/mol
Exact Mass694.24
IUPAC Name2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)s4)cc3)cc2)s1
InChIInChI=1S/C42H38N4O2S2/c47-39(25-29-9-3-1-4-10-29)45-23-7-13-35(45)41-43-27-37(49-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-28-44-42(50-38)36-14-8-24-46(36)40(48)26-30-11-5-2-6-12-30/h1-6,9-12,15-22,27-28,35-36H,7-8,13-14,23-26H2/t35-,36-/m0/s1
InChIKeySSIFMQVIIOGKHT-ZPGRZCPFSA-N
XLogP9.41
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.93
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone (CID 138481518) is 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)s4)cc3)cc2)s1.
What is the InChIKey of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is SSIFMQVIIOGKHT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H38N4O2S2/c47-39(25-29-9-3-1-4-10-29)45-23-7-13-35(45)41-43-27-37(49-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-28-44-42(50-38)36-14-8-24-46(36)40(48)26-30-11-5-2-6-12-30/h1-6,9-12,15-22,27-28,35-36H,7-8,13-14,23-26H2/t35-,36-/m0/s1.
What are the key properties of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone?
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 694.93 g/mol, XLogP of 9.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 138481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).