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

C25H35N5O4 — CID 58640303

About N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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-aminocyclopropanecarbonyl)-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 58640303) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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-aminocyclopropanecarbonyl)-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: 58640303
• Molecular Formula: C25H35N5O4
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.27
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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)C1(N)CC1
• InChI: InChI=1S/C25H35N5O4/c1-15(2)13-18(27-22(32)16-5-7-17(8-6-16)28(3)4)23(33)29-12-9-19-21(29)20(31)14-30(19)24(34)25(26)10-11-25/h5-8,15,18-19,21H,9-14,26H2,1-4H3,(H,27,32)/t18-,19+,21-/m0/s1
• InChIKey: FHQQLJQVIWVFIG-ZVDOUQERSA-N
• XLogP: 0.77
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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-aminocyclopropanecarbonyl)-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 58640303) is N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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-aminocyclopropanecarbonyl)-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-aminocyclopropanecarbonyl)-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)C1(N)CC1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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 FHQQLJQVIWVFIG-ZVDOUQERSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-15(2)13-18(27-22(32)16-5-7-17(8-6-16)28(3)4)23(33)29-12-9-19-21(29)20(31)14-30(19)24(34)25(26)10-11-25/h5-8,15,18-19,21H,9-14,26H2,1-4H3,(H,27,32)/t18-,19+,21-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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-aminocyclopropanecarbonyl)-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 469.59 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-(1-aminocyclopropanecarbonyl)-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 58640303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).