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

C54H46N8O4S2 — CID 75989756

IUPACN-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
SMILESO=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1
InChIInChI=1S/C54H46N8O4S2/c63-49(41-15-7-27-55-31-41)59-47(39-11-3-1-4-12-39)53(65)61-29-9-17-43(61)51-57-33-45(67-51)37-23-19-35(20-24-37)36-21-25-38(26-22-36)46-34-58-52(68-46)44-18-10-30-62(44)54(66)48(40-13-5-2-6-14-40)60-50(64)42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,43-44,47-48H,9-10,17-18,29-30H2,(H,59,63)(H,60,64)
InChIKeyFVCQAYIVXIVRSR-UHFFFAOYSA-N
MW935.15 g/mol
LogP10.06
Rot. Bonds13

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

N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 75989756) has the molecular formula C54H46N8O4S2 and a molecular weight of 935.15 g/mol. Its IUPAC name is N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
PubChem CID75989756
Molecular FormulaC54H46N8O4S2
Molecular Weight935.15 g/mol
Exact Mass934.31
IUPAC NameN-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
SMILESO=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1
InChIInChI=1S/C54H46N8O4S2/c63-49(41-15-7-27-55-31-41)59-47(39-11-3-1-4-12-39)53(65)61-29-9-17-43(61)51-57-33-45(67-51)37-23-19-35(20-24-37)36-21-25-38(26-22-36)46-34-58-52(68-46)44-18-10-30-62(44)54(66)48(40-13-5-2-6-14-40)60-50(64)42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,43-44,47-48H,9-10,17-18,29-30H2,(H,59,63)(H,60,64)
InChIKeyFVCQAYIVXIVRSR-UHFFFAOYSA-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-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (CID 75989756) is N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1.
What is the InChIKey of N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is FVCQAYIVXIVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N8O4S2/c63-49(41-15-7-27-55-31-41)59-47(39-11-3-1-4-12-39)53(65)61-29-9-17-43(61)51-57-33-45(67-51)37-23-19-35(20-24-37)36-21-25-38(26-22-36)46-34-58-52(68-46)44-18-10-30-62(44)54(66)48(40-13-5-2-6-14-40)60-50(64)42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,43-44,47-48H,9-10,17-18,29-30H2,(H,59,63)(H,60,64).
What are the key properties of N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?
N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-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-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 75989756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).