[4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid

C27H36N4O6 — CID 138470499

About [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid

[4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 138470499) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138470499
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)O)C(=O)C(=O)NCC(=O)NCc1ccc2ccccc2c1
• InChI: InChI=1S/C27H36N4O6/c1-5-17(4)23(31-25(34)21(12-16(2)3)30-27(36)37)24(33)26(35)29-15-22(32)28-14-18-10-11-19-8-6-7-9-20(19)13-18/h6-11,13,16-17,21,23,30H,5,12,14-15H2,1-4H3,(H,28,32)(H,29,35)(H,31,34)(H,36,37)
• InChIKey: VHRUZQJYAHPUCP-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid (CID 138470499) is [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)O)C(=O)C(=O)NCC(=O)NCc1ccc2ccccc2c1.

What is the InChIKey of [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?

The InChIKey is VHRUZQJYAHPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-5-17(4)23(31-25(34)21(12-16(2)3)30-27(36)37)24(33)26(35)29-15-22(32)28-14-18-10-11-19-8-6-7-9-20(19)13-18/h6-11,13,16-17,21,23,30H,5,12,14-15H2,1-4H3,(H,28,32)(H,29,35)(H,31,34)(H,36,37).

What are the key properties of [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid?

[4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 512.61 g/mol, XLogP of 2.35, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-1-[[4-methyl-1-[[2-(naphthalen-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138470499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).