6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C28H54N8O7 — CID 20832981

About 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 20832981) has the molecular formula C28H54N8O7 and a molecular weight of 614.79 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 20832981
• Molecular Formula: C28H54N8O7
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.41
• IUPAC Name: 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: CCC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C28H54N8O7/c1-8-16(6)22(36-25(40)18(30)13-37)28(43)33-19(11-9-10-12-29)26(41)35-21(15(4)5)27(42)32-17(7)24(39)34-20(14(2)3)23(31)38/h14-22,37H,8-13,29-30H2,1-7H3,(H2,31,38)(H,32,42)(H,33,43)(H,34,39)(H,35,41)(H,36,40)
• InChIKey: PIRVHLUVWWMELB-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 260.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 20832981) is 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CCC(C)C(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C(N)=O)C(C)C)C(C)C.

What is the InChIKey of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is PIRVHLUVWWMELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N8O7/c1-8-16(6)22(36-25(40)18(30)13-37)28(43)33-19(11-9-10-12-29)26(41)35-21(15(4)5)27(42)32-17(7)24(39)34-20(14(2)3)23(31)38/h14-22,37H,8-13,29-30H2,1-7H3,(H2,31,38)(H,32,42)(H,33,43)(H,34,39)(H,35,41)(H,36,40).

What are the key properties of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 614.79 g/mol, XLogP of -2.28, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 20832981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).