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

C32H42N4O4 — CID 58640310

About N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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 58640310) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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: 58640310
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H42N4O4/c1-20(2)18-25(33-29(38)21-10-14-24(15-11-21)34(6)7)31(40)35-17-16-26-28(35)27(37)19-36(26)30(39)22-8-12-23(13-9-22)32(3,4)5/h8-15,20,25-26,28H,16-19H2,1-7H3,(H,33,38)/t25-,26+,28-/m0/s1
• InChIKey: SYTDXBWPFTXNHK-REUBFRLUSA-N
• XLogP: 3.89
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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 58640310) is N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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 SYTDXBWPFTXNHK-REUBFRLUSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-20(2)18-25(33-29(38)21-10-14-24(15-11-21)34(6)7)31(40)35-17-16-26-28(35)27(37)19-36(26)30(39)22-8-12-23(13-9-22)32(3,4)5/h8-15,20,25-26,28H,16-19H2,1-7H3,(H,33,38)/t25-,26+,28-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-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 546.71 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-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 58640310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).