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

C30H34N4O4S — CID 58639875

About N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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-benzothiophene-3-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 58639875) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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-benzothiophene-3-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: 58639875
• Molecular Formula: C30H34N4O4S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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)c1csc2ccccc12
• InChI: InChI=1S/C30H34N4O4S/c1-18(2)15-23(31-28(36)19-9-11-20(12-10-19)32(3)4)30(38)33-14-13-24-27(33)25(35)16-34(24)29(37)22-17-39-26-8-6-5-7-21(22)26/h5-12,17-18,23-24,27H,13-16H2,1-4H3,(H,31,36)/t23-,24+,27-/m0/s1
• InChIKey: KVPKNFNTWLTMDY-XFAFFCHDSA-N
• XLogP: 3.81
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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-benzothiophene-3-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 58639875) is N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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-benzothiophene-3-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-benzothiophene-3-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)c1csc2ccccc12.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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 KVPKNFNTWLTMDY-XFAFFCHDSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-18(2)15-23(31-28(36)19-9-11-20(12-10-19)32(3)4)30(38)33-14-13-24-27(33)25(35)16-34(24)29(37)22-17-39-26-8-6-5-7-21(22)26/h5-12,17-18,23-24,27H,13-16H2,1-4H3,(H,31,36)/t23-,24+,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-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-benzothiophene-3-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 546.69 g/mol, XLogP of 3.81, 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-benzothiophene-3-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 58639875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).