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

C30H45N5O4 — CID 68890102

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

N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 68890102) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 68890102
• Molecular Formula: C30H45N5O4
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.35
• IUPAC Name: N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C(N)CC(C)(C)C
• InChI: InChI=1S/C30H45N5O4/c1-19(2)16-23(32-27(37)20-8-10-21(11-9-20)33-13-6-7-14-33)29(39)34-15-12-24-26(34)25(36)18-35(24)28(38)22(31)17-30(3,4)5/h8-11,19,22-24,26H,6-7,12-18,31H2,1-5H3,(H,32,37)
• InChIKey: KFSDDOVIWJVGBN-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide (CID 68890102) is N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C(N)CC(C)(C)C.

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

The InChIKey is KFSDDOVIWJVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-19(2)16-23(32-27(37)20-8-10-21(11-9-20)33-13-6-7-14-33)29(39)34-15-12-24-26(34)25(36)18-35(24)28(38)22(31)17-30(3,4)5/h8-11,19,22-24,26H,6-7,12-18,31H2,1-5H3,(H,32,37).

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

N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 539.72 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 68890102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).