N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide

C55H47N7O4S2 — CID 58294304

IUPACN-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide
SMILESO=C(C[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/C55H47N7O4S2/c63-47(39-23-27-56-28-24-39)33-44(38-9-3-1-4-10-38)54(65)61-31-7-13-45(61)52-58-34-48(67-52)40-19-15-36(16-20-40)37-17-21-41(22-18-37)49-35-59-53(68-49)46-14-8-32-62(46)55(66)50(42-11-5-2-6-12-42)60-51(64)43-25-29-57-30-26-43/h1-6,9-12,15-30,34-35,44-46,50H,7-8,13-14,31-33H2,(H,60,64)/t44-,45-,46-,50+/m0/s1
InChIKeyKPZFEDAHVKBKLI-KHWNEYOASA-N
MW934.16 g/mol
LogP10.95
Rot. Bonds14

About N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide (PubChem CID 58294304) has the molecular formula C55H47N7O4S2 and a molecular weight of 934.16 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide
PubChem CID58294304
Molecular FormulaC55H47N7O4S2
Molecular Weight934.16 g/mol
Exact Mass933.31
IUPAC NameN-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide
SMILESO=C(C[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/C55H47N7O4S2/c63-47(39-23-27-56-28-24-39)33-44(38-9-3-1-4-10-38)54(65)61-31-7-13-45(61)52-58-34-48(67-52)40-19-15-36(16-20-40)37-17-21-41(22-18-37)49-35-59-53(68-49)46-14-8-32-62(46)55(66)50(42-11-5-2-6-12-42)60-51(64)43-25-29-57-30-26-43/h1-6,9-12,15-30,34-35,44-46,50H,7-8,13-14,31-33H2,(H,60,64)/t44-,45-,46-,50+/m0/s1
InChIKeyKPZFEDAHVKBKLI-KHWNEYOASA-N
XLogP10.95
TPSA138.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.16
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide (CID 58294304) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide is O=C(C[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-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide?
The InChIKey is KPZFEDAHVKBKLI-KHWNEYOASA-N. The full InChI is InChI=1S/C55H47N7O4S2/c63-47(39-23-27-56-28-24-39)33-44(38-9-3-1-4-10-38)54(65)61-31-7-13-45(61)52-58-34-48(67-52)40-19-15-36(16-20-40)37-17-21-41(22-18-37)49-35-59-53(68-49)46-14-8-32-62(46)55(66)50(42-11-5-2-6-12-42)60-51(64)43-25-29-57-30-26-43/h1-6,9-12,15-30,34-35,44-46,50H,7-8,13-14,31-33H2,(H,60,64)/t44-,45-,46-,50+/m0/s1.
What are the key properties of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide?
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide has a molecular weight of 934.16 g/mol, XLogP of 10.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide is sourced from PubChem (CID 58294304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).