N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

C27H32N4O5 — CID 46878212

IUPACN-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-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)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIInChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22+,24-/m0/s1
InChIKeySRHXJKCCOBQAOP-ZDXQCDESSA-N
MW492.58 g/mol
LogP2.13
Rot. Bonds7

About N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 46878212) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
PubChem CID46878212
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-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)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIInChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22+,24-/m0/s1
InChIKeySRHXJKCCOBQAOP-ZDXQCDESSA-N
XLogP2.13
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide with MolForge

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Related Compounds

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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
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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
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N-[(2S)-1-[(3aR,6aS)-4-(2-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 58640169

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 46878212) is N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-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)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is SRHXJKCCOBQAOP-ZDXQCDESSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-17(2)14-21(28-25(33)18-10-12-20(13-11-18)29(3)4)27(35)31-24-22(16-36-31)30(15-23(24)32)26(34)19-8-6-5-7-9-19/h5-13,17,21-22,24H,14-16H2,1-4H3,(H,28,33)/t21-,22+,24-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?
N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 492.58 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 46878212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).