N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

C28H39N5O6 — CID 68889168

About N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide

N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 68889168) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• PubChem CID: 68889168
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
• SMILES: CC(=O)N(C)CC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C28H39N5O6/c1-18(2)15-22(29-27(37)20-5-7-21(8-6-20)31-11-13-39-14-12-31)28(38)32-10-9-23-26(32)24(35)16-33(23)25(36)17-30(4)19(3)34/h5-8,18,22-23,26H,9-17H2,1-4H3,(H,29,37)
• InChIKey: ZMBKJXWSKIRBSI-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide (CID 68889168) is N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is CC(=O)N(C)CC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

The InChIKey is ZMBKJXWSKIRBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-18(2)15-22(29-27(37)20-5-7-21(8-6-20)31-11-13-39-14-12-31)28(38)32-10-9-23-26(32)24(35)16-33(23)25(36)17-30(4)19(3)34/h5-8,18,22-23,26H,9-17H2,1-4H3,(H,29,37).

What are the key properties of N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide?

N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 541.65 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[acetyl(methyl)amino]acetyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68889168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).