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

C54H46N8O4S2 — CID 53247513

IUPACN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccncc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccncc1
InChIInChI=1S/C54H46N8O4S2/c63-49(41-23-27-55-28-24-41)59-47(39-9-3-1-4-10-39)53(65)61-31-7-13-43(61)51-57-33-45(67-51)37-19-15-35(16-20-37)36-17-21-38(22-18-36)46-34-58-52(68-46)44-14-8-32-62(44)54(66)48(40-11-5-2-6-12-40)60-50(64)42-25-29-56-30-26-42/h1-6,9-12,15-30,33-34,43-44,47-48H,7-8,13-14,31-32H2,(H,59,63)(H,60,64)/t43-,44-,47+,48+/m0/s1
InChIKeyKHZPPEBICACRIC-UNWJUUMBSA-N
MW935.15 g/mol
LogP10.06
Rot. Bonds13

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

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide (PubChem CID 53247513) has the molecular formula C54H46N8O4S2 and a molecular weight of 935.15 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-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
PubChem CID53247513
Molecular FormulaC54H46N8O4S2
Molecular Weight935.15 g/mol
Exact Mass934.31
IUPAC NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccncc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccncc1
InChIInChI=1S/C54H46N8O4S2/c63-49(41-23-27-55-28-24-41)59-47(39-9-3-1-4-10-39)53(65)61-31-7-13-43(61)51-57-33-45(67-51)37-19-15-35(16-20-37)36-17-21-38(22-18-36)46-34-58-52(68-46)44-14-8-32-62(44)54(66)48(40-11-5-2-6-12-40)60-50(64)42-25-29-56-30-26-42/h1-6,9-12,15-30,33-34,43-44,47-48H,7-8,13-14,31-32H2,(H,59,63)(H,60,64)/t43-,44-,47+,48+/m0/s1
InChIKeyKHZPPEBICACRIC-UNWJUUMBSA-N
XLogP10.06
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 510.06
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-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide (CID 53247513) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-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-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccncc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccncc1.
What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is KHZPPEBICACRIC-UNWJUUMBSA-N. The full InChI is InChI=1S/C54H46N8O4S2/c63-49(41-23-27-55-28-24-41)59-47(39-9-3-1-4-10-39)53(65)61-31-7-13-43(61)51-57-33-45(67-51)37-19-15-35(16-20-37)36-17-21-38(22-18-36)46-34-58-52(68-46)44-14-8-32-62(44)54(66)48(40-11-5-2-6-12-40)60-50(64)42-25-29-56-30-26-42/h1-6,9-12,15-30,33-34,43-44,47-48H,7-8,13-14,31-32H2,(H,59,63)(H,60,64)/t43-,44-,47+,48+/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-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide?
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 935.15 g/mol, XLogP of 10.06, 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-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 53247513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).