N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C25H31N3O4 — CID 122678354

IUPACN-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)C1(C(=O)NC(C)(C)C)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C25H31N3O4/c1-16(26-21(30)19-15-28(5)22(31)20(19)29)25(23(32)27-24(2,3)4)13-9-12-18(14-25)17-10-7-6-8-11-17/h6-13,16,29H,14-15H2,1-5H3,(H,26,30)(H,27,32)/t16-,25?/m1/s1
InChIKeySJMKPIZCBVLYEA-ZRTDVJLTSA-N
MW437.54 g/mol
LogP2.72
Rot. Bonds5

About N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 122678354) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID122678354
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)C1(C(=O)NC(C)(C)C)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C25H31N3O4/c1-16(26-21(30)19-15-28(5)22(31)20(19)29)25(23(32)27-24(2,3)4)13-9-12-18(14-25)17-10-7-6-8-11-17/h6-13,16,29H,14-15H2,1-5H3,(H,26,30)(H,27,32)/t16-,25?/m1/s1
InChIKeySJMKPIZCBVLYEA-ZRTDVJLTSA-N
XLogP2.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 122678354) is N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is C[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)C1(C(=O)NC(C)(C)C)C=CC=C(c2ccccc2)C1.
What is the InChIKey of N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is SJMKPIZCBVLYEA-ZRTDVJLTSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16(26-21(30)19-15-28(5)22(31)20(19)29)25(23(32)27-24(2,3)4)13-9-12-18(14-25)17-10-7-6-8-11-17/h6-13,16,29H,14-15H2,1-5H3,(H,26,30)(H,27,32)/t16-,25?/m1/s1.
What are the key properties of N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(tert-butylcarbamoyl)-5-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 122678354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).