N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide

C52H44N6O4S4 — CID 53247512

IUPACN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccsc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccsc1
InChIInChI=1S/C52H44N6O4S4/c59-47(39-23-27-63-31-39)55-45(37-9-3-1-4-10-37)51(61)57-25-7-13-41(57)49-53-29-43(65-49)35-19-15-33(16-20-35)34-17-21-36(22-18-34)44-30-54-50(66-44)42-14-8-26-58(42)52(62)46(38-11-5-2-6-12-38)56-48(60)40-24-28-64-32-40/h1-6,9-12,15-24,27-32,41-42,45-46H,7-8,13-14,25-26H2,(H,55,59)(H,56,60)/t41-,42-,45+,46+/m0/s1
InChIKeyASFLKWULLZKMDY-TWOGUARRSA-N
MW945.23 g/mol
LogP11.39
Rot. Bonds13

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide (PubChem CID 53247512) has the molecular formula C52H44N6O4S4 and a molecular weight of 945.23 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide
PubChem CID53247512
Molecular FormulaC52H44N6O4S4
Molecular Weight945.23 g/mol
Exact Mass944.23
IUPAC NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccsc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccsc1
InChIInChI=1S/C52H44N6O4S4/c59-47(39-23-27-63-31-39)55-45(37-9-3-1-4-10-37)51(61)57-25-7-13-41(57)49-53-29-43(65-49)35-19-15-33(16-20-35)34-17-21-36(22-18-34)44-30-54-50(66-44)42-14-8-26-58(42)52(62)46(38-11-5-2-6-12-38)56-48(60)40-24-28-64-32-40/h1-6,9-12,15-24,27-32,41-42,45-46H,7-8,13-14,25-26H2,(H,55,59)(H,56,60)/t41-,42-,45+,46+/m0/s1
InChIKeyASFLKWULLZKMDY-TWOGUARRSA-N
XLogP11.39
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.23
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide (CID 53247512) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccsc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccsc1.
What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide?
The InChIKey is ASFLKWULLZKMDY-TWOGUARRSA-N. The full InChI is InChI=1S/C52H44N6O4S4/c59-47(39-23-27-63-31-39)55-45(37-9-3-1-4-10-37)51(61)57-25-7-13-41(57)49-53-29-43(65-49)35-19-15-33(16-20-35)34-17-21-36(22-18-34)44-30-54-50(66-44)42-14-8-26-58(42)52(62)46(38-11-5-2-6-12-38)56-48(60)40-24-28-64-32-40/h1-6,9-12,15-24,27-32,41-42,45-46H,7-8,13-14,25-26H2,(H,55,59)(H,56,60)/t41-,42-,45+,46+/m0/s1.
What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide?
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide has a molecular weight of 945.23 g/mol, XLogP of 11.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(thiophene-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 53247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).