[4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane

C25H44N6O4 — CID 156648364

About [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane

[4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane (PubChem CID 156648364) has the molecular formula C25H44N6O4 and a molecular weight of 492.67 g/mol. Its IUPAC name is [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane.

Molecular Properties

• Compound Name: [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane
• PubChem CID: 156648364
• Molecular Formula: C25H44N6O4
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.34
• IUPAC Name: [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane
• SMILES: C=C(Nc1ccc(COC(=O)NC)cc1)C(CCCNC(N)=O)NC(=O)C(NCC)C(C)C.CC
• InChI: InChI=1S/C23H38N6O4.C2H6/c1-6-26-20(15(2)3)21(30)29-19(8-7-13-27-22(24)31)16(4)28-18-11-9-17(10-12-18)14-33-23(32)25-5;1-2/h9-12,15,19-20,26,28H,4,6-8,13-14H2,1-3,5H3,(H,25,32)(H,29,30)(H3,24,27,31);1-2H3
• InChIKey: BORCTFYHYXTYFY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 146.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane?

The IUPAC name of [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane (CID 156648364) is [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane.

What is the SMILES notation for [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane?

The canonical SMILES for [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane is C=C(Nc1ccc(COC(=O)NC)cc1)C(CCCNC(N)=O)NC(=O)C(NCC)C(C)C.CC.

What is the InChIKey of [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane?

The InChIKey is BORCTFYHYXTYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O4.C2H6/c1-6-26-20(15(2)3)21(30)29-19(8-7-13-27-22(24)31)16(4)28-18-11-9-17(10-12-18)14-33-23(32)25-5;1-2/h9-12,15,19-20,26,28H,4,6-8,13-14H2,1-3,5H3,(H,25,32)(H,29,30)(H3,24,27,31);1-2H3.

What are the key properties of [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane?

[4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane has a molecular weight of 492.67 g/mol, XLogP of 3.06, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane is sourced from PubChem (CID 156648364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).