N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

C29H33F3N4O4 — CID 58639975

IUPACN-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O4/c1-17(2)15-22(33-26(38)18-9-11-19(12-10-18)34(3)4)28(40)35-14-13-23-25(35)24(37)16-36(23)27(39)20-7-5-6-8-21(20)29(30,31)32/h5-12,17,22-23,25H,13-16H2,1-4H3,(H,33,38)/t22-,23+,25-/m0/s1
InChIKeyUZRITXYXZJPBIJ-ARNLJNQMSA-N
MW558.60 g/mol
LogP3.61
Rot. Bonds7

About N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58639975) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
PubChem CID58639975
Molecular FormulaC29H33F3N4O4
Molecular Weight558.60 g/mol
Exact Mass558.25
IUPAC NameN-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O4/c1-17(2)15-22(33-26(38)18-9-11-19(12-10-18)34(3)4)28(40)35-14-13-23-25(35)24(37)16-36(23)27(39)20-7-5-6-8-21(20)29(30,31)32/h5-12,17,22-23,25H,13-16H2,1-4H3,(H,33,38)/t22-,23+,25-/m0/s1
InChIKeyUZRITXYXZJPBIJ-ARNLJNQMSA-N
XLogP3.61
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58639975) is N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is UZRITXYXZJPBIJ-ARNLJNQMSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-17(2)15-22(33-26(38)18-9-11-19(12-10-18)34(3)4)28(40)35-14-13-23-25(35)24(37)16-36(23)27(39)20-7-5-6-8-21(20)29(30,31)32/h5-12,17,22-23,25H,13-16H2,1-4H3,(H,33,38)/t22-,23+,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 558.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,6aS)-6-oxo-4-[2-(trifluoromethyl)benzoyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 58639975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).