[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid

C26H41N5O5 — CID 123835165

About [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid

[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid (PubChem CID 123835165) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid
• PubChem CID: 123835165
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid
• SMILES: CNC(C)C(=O)NC(C(=O)NC(CCCCNC(=O)O)C(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C26H41N5O5/c1-16(2)22(31-23(32)17(3)27-4)25(34)30-21(13-7-8-15-28-26(35)36)24(33)29-20-14-9-11-18-10-5-6-12-19(18)20/h5-6,10,12,16-17,20-22,27-28H,7-9,11,13-15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)(H,35,36)
• InChIKey: WUJPZBKYODOXNX-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 148.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid?

The IUPAC name of [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid (CID 123835165) is [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid.

What is the SMILES notation for [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid?

The canonical SMILES for [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid is CNC(C)C(=O)NC(C(=O)NC(CCCCNC(=O)O)C(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid?

The InChIKey is WUJPZBKYODOXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-16(2)22(31-23(32)17(3)27-4)25(34)30-21(13-7-8-15-28-26(35)36)24(33)29-20-14-9-11-18-10-5-6-12-19(18)20/h5-6,10,12,16-17,20-22,27-28H,7-9,11,13-15H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)(H,35,36).

What are the key properties of [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid?

[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid has a molecular weight of 503.64 g/mol, XLogP of 1.85, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid is sourced from PubChem (CID 123835165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).