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

C26H36N4O5 — CID 58640172

IUPACN-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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)C1CCOC1
InChIInChI=1S/C26H36N4O5/c1-16(2)13-20(27-24(32)17-5-7-19(8-6-17)28(3)4)26(34)29-11-9-21-23(29)22(31)14-30(21)25(33)18-10-12-35-15-18/h5-8,16,18,20-21,23H,9-15H2,1-4H3,(H,27,32)/t18?,20-,21+,23-/m0/s1
InChIKeyZOZALWDZBQVKNA-FGAQOYRHSA-N
MW484.60 g/mol
LogP1.31
Rot. Bonds7

About N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58640172) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
PubChem CID58640172
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC NameN-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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)C1CCOC1
InChIInChI=1S/C26H36N4O5/c1-16(2)13-20(27-24(32)17-5-7-19(8-6-17)28(3)4)26(34)29-11-9-21-23(29)22(31)14-30(21)25(33)18-10-12-35-15-18/h5-8,16,18,20-21,23H,9-15H2,1-4H3,(H,27,32)/t18?,20-,21+,23-/m0/s1
InChIKeyZOZALWDZBQVKNA-FGAQOYRHSA-N
XLogP1.31
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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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Related Compounds

N-[(2S)-1-[(6aS)-6-oxo-4-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68966418
N-[1-[(3aR,6aS)-4-(cyclohexanecarbonyl)-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 142850758
4-(dimethylamino)-N-[(2S)-4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68962343
N-[1-[4-(2-aminoacetyl)-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 68960678
N-[(2S)-1-[(6aS)-4-[(2S)-2-amino-4-methylpentanoyl]-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 68955773
N-[1-[4-(2-amino-4-methylpentanoyl)-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 68888466
N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-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 58640222
2-methylpropyl 1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68887727
N-[(2S)-1-[(3aR,6aS)-4-(4-methylbenzoyl)-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 58640214
4-(dimethylamino)-N-[1-[4-(4-hydroxy-3-methylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68892850
N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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 58640310
N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-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 58640121

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58640172) is N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-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)C1CCOC1.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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 ZOZALWDZBQVKNA-FGAQOYRHSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-16(2)13-20(27-24(32)17-5-7-19(8-6-17)28(3)4)26(34)29-11-9-21-23(29)22(31)14-30(21)25(33)18-10-12-35-15-18/h5-8,16,18,20-21,23H,9-15H2,1-4H3,(H,27,32)/t18?,20-,21+,23-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-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 484.60 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,6aS)-6-oxo-4-(oxolane-3-carbonyl)-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 58640172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).