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

C27H33N5O4 — CID 142850900

About N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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)-6-oxo-4-(pyridine-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 142850900) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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 Name: N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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: 142850900
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-3-carbonyl)-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]2C1C(=O)CN2C(=O)c1cccnc1
• InChI: InChI=1S/C27H33N5O4/c1-17(2)14-21(29-25(34)18-7-9-20(10-8-18)30(3)4)27(36)31-13-11-22-24(31)23(33)16-32(22)26(35)19-6-5-12-28-15-19/h5-10,12,15,17,21-22,24H,11,13-14,16H2,1-4H3,(H,29,34)/t21-,22+,24?/m0/s1
• InChIKey: ZANUJDUYTCEWDG-JCVDRHSJSA-N
• XLogP: 1.99
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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)-6-oxo-4-(pyridine-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 142850900) is N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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)-6-oxo-4-(pyridine-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)-6-oxo-4-(pyridine-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]2C1C(=O)CN2C(=O)c1cccnc1.

What is the InChIKey of N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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 ZANUJDUYTCEWDG-JCVDRHSJSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-17(2)14-21(29-25(34)18-7-9-20(10-8-18)30(3)4)27(36)31-13-11-22-24(31)23(33)16-32(22)26(35)19-6-5-12-28-15-19/h5-10,12,15,17,21-22,24H,11,13-14,16H2,1-4H3,(H,29,34)/t21-,22+,24?/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR)-6-oxo-4-(pyridine-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)-6-oxo-4-(pyridine-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 491.59 g/mol, XLogP of 1.99, 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)-6-oxo-4-(pyridine-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 142850900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).