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

C30H38N4O6S — CID 142850984

About N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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 142850984) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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: 142850984
• Molecular Formula: C30H38N4O6S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H38N4O6S/c1-20(2)18-24(31-29(37)21-10-12-22(13-11-21)32(3)4)30(38)33-16-14-25-28(33)26(35)19-34(25)27(36)15-17-41(39,40)23-8-6-5-7-9-23/h5-13,20,24-25,28H,14-19H2,1-4H3,(H,31,37)/t24?,25-,28+/m1/s1
• InChIKey: RLAYPZUJZGUQIL-AADUVVEUSA-N
• XLogP: 2.14
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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 142850984) is N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)CCS(=O)(=O)c1ccccc1.

What is the InChIKey of N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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 RLAYPZUJZGUQIL-AADUVVEUSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-20(2)18-24(31-29(37)21-10-12-22(13-11-21)32(3)4)30(38)33-16-14-25-28(33)26(35)19-34(25)27(36)15-17-41(39,40)23-8-6-5-7-9-23/h5-13,20,24-25,28H,14-19H2,1-4H3,(H,31,37)/t24?,25-,28+/m1/s1.

What are the key properties of N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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 582.72 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-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 142850984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).