N-[1-[4-(2-amino-5-methylhexanoyl)-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 68887533

About N-[1-[4-(2-amino-5-methylhexanoyl)-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-5-methylhexanoyl)-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 68887533) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[1-[4-(2-amino-5-methylhexanoyl)-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-5-methylhexanoyl)-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: 68887533
• Molecular Formula: C30H45N5O4
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.35
• IUPAC Name: N-[1-[4-(2-amino-5-methylhexanoyl)-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)CCC(N)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C30H45N5O4/c1-19(2)7-12-23(31)29(38)35-18-26(36)27-25(35)13-16-34(27)30(39)24(17-20(3)4)32-28(37)21-8-10-22(11-9-21)33-14-5-6-15-33/h8-11,19-20,23-25,27H,5-7,12-18,31H2,1-4H3,(H,32,37)
• InChIKey: XJXXZSSRDSJKQM-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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-5-methylhexanoyl)-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-5-methylhexanoyl)-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 68887533) is N-[1-[4-(2-amino-5-methylhexanoyl)-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-5-methylhexanoyl)-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-5-methylhexanoyl)-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)CCC(N)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N2CCCC2)cc1.

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

What are the key properties of N-[1-[4-(2-amino-5-methylhexanoyl)-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-5-methylhexanoyl)-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, 10 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-5-methylhexanoyl)-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 68887533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).