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

C27H33N5O5 — CID 58640088

About N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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-(1-oxidopyridin-1-ium-4-carbonyl)-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 58640088) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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 Name: N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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: 58640088
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1cc[n+]([O-])cc1
• InChI: InChI=1S/C27H33N5O5/c1-17(2)15-21(28-25(34)18-5-7-20(8-6-18)29(3)4)27(36)31-14-11-22-24(31)23(33)16-32(22)26(35)19-9-12-30(37)13-10-19/h5-10,12-13,17,21-22,24H,11,14-16H2,1-4H3,(H,28,34)/t21-,22+,24-/m0/s1
• InChIKey: SAFWISUQRSBKIF-ZDXQCDESSA-N
• XLogP: 1.23
• TPSA: 116.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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-(1-oxidopyridin-1-ium-4-carbonyl)-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 58640088) is N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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-(1-oxidopyridin-1-ium-4-carbonyl)-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-(1-oxidopyridin-1-ium-4-carbonyl)-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)c1cc[n+]([O-])cc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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 SAFWISUQRSBKIF-ZDXQCDESSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(2)15-21(28-25(34)18-5-7-20(8-6-18)29(3)4)27(36)31-14-11-22-24(31)23(33)16-32(22)26(35)19-9-12-30(37)13-10-19/h5-10,12-13,17,21-22,24H,11,14-16H2,1-4H3,(H,28,34)/t21-,22+,24-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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-(1-oxidopyridin-1-ium-4-carbonyl)-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 507.59 g/mol, XLogP of 1.23, 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)-4-(1-oxidopyridin-1-ium-4-carbonyl)-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 58640088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).