N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C23H25N3O4 — CID 90330467

IUPACN-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)C3=C(O)C(=O)N(C)C3)c2)cc1
InChIInChI=1S/C23H25N3O4/c1-14(25-22(29)20-13-26(3)23(30)21(20)28)18-5-4-6-19(11-18)17-9-7-16(8-10-17)12-24-15(2)27/h4-11,14,28H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-/m1/s1
InChIKeyPPWXLQLLGUCWJS-CQSZACIVSA-N
MW407.47 g/mol
LogP2.45
Rot. Bonds6

About N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90330467) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90330467
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)C3=C(O)C(=O)N(C)C3)c2)cc1
InChIInChI=1S/C23H25N3O4/c1-14(25-22(29)20-13-26(3)23(30)21(20)28)18-5-4-6-19(11-18)17-9-7-16(8-10-17)12-24-15(2)27/h4-11,14,28H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-/m1/s1
InChIKeyPPWXLQLLGUCWJS-CQSZACIVSA-N
XLogP2.45
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 90330467) is N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)C3=C(O)C(=O)N(C)C3)c2)cc1.
What is the InChIKey of N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is PPWXLQLLGUCWJS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(25-22(29)20-13-26(3)23(30)21(20)28)18-5-4-6-19(11-18)17-9-7-16(8-10-17)12-24-15(2)27/h4-11,14,28H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[4-(acetamidomethyl)phenyl]phenyl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).