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

C28H33FN4O4 — CID 58640163

IUPACN-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)c1cccc(F)c1
InChIInChI=1S/C28H33FN4O4/c1-17(2)14-22(30-26(35)18-8-10-21(11-9-18)31(3)4)28(37)32-13-12-23-25(32)24(34)16-33(23)27(36)19-6-5-7-20(29)15-19/h5-11,15,17,22-23,25H,12-14,16H2,1-4H3,(H,30,35)/t22-,23+,25-/m0/s1
InChIKeyHKAFSBNDUSILGF-ARNLJNQMSA-N
MW508.59 g/mol
LogP2.73
Rot. Bonds7

About N-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58640163) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
PubChem CID58640163
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC NameN-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)c1cccc(F)c1
InChIInChI=1S/C28H33FN4O4/c1-17(2)14-22(30-26(35)18-8-10-21(11-9-18)31(3)4)28(37)32-13-12-23-25(32)24(34)16-33(23)27(36)19-6-5-7-20(29)15-19/h5-11,15,17,22-23,25H,12-14,16H2,1-4H3,(H,30,35)/t22-,23+,25-/m0/s1
InChIKeyHKAFSBNDUSILGF-ARNLJNQMSA-N
XLogP2.73
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)-4-(3-fluorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58640163) is N-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)-4-(3-fluorobenzoyl)-6-oxo-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)-4-(3-fluorobenzoyl)-6-oxo-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)c1cccc(F)c1.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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 HKAFSBNDUSILGF-ARNLJNQMSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-17(2)14-22(30-26(35)18-8-10-21(11-9-18)31(3)4)28(37)32-13-12-23-25(32)24(34)16-33(23)27(36)19-6-5-7-20(29)15-19/h5-11,15,17,22-23,25H,12-14,16H2,1-4H3,(H,30,35)/t22-,23+,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(3-fluorobenzoyl)-6-oxo-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)-4-(3-fluorobenzoyl)-6-oxo-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 508.59 g/mol, XLogP of 2.73, 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)-4-(3-fluorobenzoyl)-6-oxo-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 58640163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).