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

C24H31F3N4O4 — CID 58639807

IUPACN-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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)CC(F)(F)F
InChIInChI=1S/C24H31F3N4O4/c1-14(2)11-17(28-22(34)15-5-7-16(8-6-15)29(3)4)23(35)30-10-9-18-21(30)19(32)13-31(18)20(33)12-24(25,26)27/h5-8,14,17-18,21H,9-13H2,1-4H3,(H,28,34)/t17-,18+,21-/m0/s1
InChIKeyZTEFWIZEUJWXDC-UEXGIBASSA-N
MW496.53 g/mol
LogP2.23
Rot. Bonds7

About N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58639807) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
PubChem CID58639807
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC NameN-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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)CC(F)(F)F
InChIInChI=1S/C24H31F3N4O4/c1-14(2)11-17(28-22(34)15-5-7-16(8-6-15)29(3)4)23(35)30-10-9-18-21(30)19(32)13-31(18)20(33)12-24(25,26)27/h5-8,14,17-18,21H,9-13H2,1-4H3,(H,28,34)/t17-,18+,21-/m0/s1
InChIKeyZTEFWIZEUJWXDC-UEXGIBASSA-N
XLogP2.23
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58639807) is N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-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)CC(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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 ZTEFWIZEUJWXDC-UEXGIBASSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-14(2)11-17(28-22(34)15-5-7-16(8-6-15)29(3)4)23(35)30-10-9-18-21(30)19(32)13-31(18)20(33)12-24(25,26)27/h5-8,14,17-18,21H,9-13H2,1-4H3,(H,28,34)/t17-,18+,21-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-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 496.53 g/mol, XLogP of 2.23, 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-(3,3,3-trifluoropropanoyl)-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 58639807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).