2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide

C29H52N8O6 — CID 172951782

About 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide

2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide (PubChem CID 172951782) has the molecular formula C29H52N8O6 and a molecular weight of 608.79 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide
• PubChem CID: 172951782
• Molecular Formula: C29H52N8O6
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.40
• IUPAC Name: 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide
• SMILES: CCCCCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(C)CCCN/C(N)=N\[N+](=O)[O-]
• InChI: InChI=1S/C29H52N8O6/c1-5-6-7-12-21(33-26(39)25(30)19(2)3)27(40)36-17-10-14-23(36)28(41)35-16-9-13-22(35)24(38)18-20(4)11-8-15-32-29(31)34-37(42)43/h19-23,25H,5-18,30H2,1-4H3,(H,33,39)(H3,31,32,34)
• InChIKey: YENUFGJPWLCTIC-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 206.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide?

The IUPAC name of 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide (CID 172951782) is 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide.

What is the SMILES notation for 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide?

The canonical SMILES for 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide is CCCCCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(C)CCCN/C(N)=N\[N+](=O)[O-].

What is the InChIKey of 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide?

The InChIKey is YENUFGJPWLCTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O6/c1-5-6-7-12-21(33-26(39)25(30)19(2)3)27(40)36-17-10-14-23(36)28(41)35-16-9-13-22(35)24(38)18-20(4)11-8-15-32-29(31)34-37(42)43/h19-23,25H,5-18,30H2,1-4H3,(H,33,39)(H3,31,32,34).

What are the key properties of 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide?

2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide has a molecular weight of 608.79 g/mol, XLogP of 1.49, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide is sourced from PubChem (CID 172951782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).