butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane

C31H63N3O — CID 144509231

About butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane

butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane (PubChem CID 144509231) has the molecular formula C31H63N3O and a molecular weight of 493.87 g/mol. Its IUPAC name is butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane.

Molecular Properties

• Compound Name: butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane
• PubChem CID: 144509231
• Molecular Formula: C31H63N3O
• Molecular Weight: 493.87 g/mol
• Exact Mass: 493.50
• IUPAC Name: butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane
• SMILES: C=C(CNC(=C)[C@H](NC(=O)CCCCC)C(C)C)NC(CC(C)C)C(=C)C(C)C.CC.CCCC
• InChI: InChI=1S/C25H47N3O.C4H10.C2H6/c1-11-12-13-14-24(29)28-25(19(6)7)22(10)26-16-20(8)27-23(15-17(2)3)21(9)18(4)5;1-3-4-2;1-2/h17-19,23,25-27H,8-16H2,1-7H3,(H,28,29);3-4H2,1-2H3;1-2H3/t23?,25-;;/m1../s1
• InChIKey: UOFLOFVGFFAFGJ-GPRSYGEISA-N
• XLogP: 8.37
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.87
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane?

The IUPAC name of butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane (CID 144509231) is butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane.

What is the SMILES notation for butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane?

The canonical SMILES for butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane is C=C(CNC(=C)[C@H](NC(=O)CCCCC)C(C)C)NC(CC(C)C)C(=C)C(C)C.CC.CCCC.

What is the InChIKey of butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane?

The InChIKey is UOFLOFVGFFAFGJ-GPRSYGEISA-N. The full InChI is InChI=1S/C25H47N3O.C4H10.C2H6/c1-11-12-13-14-24(29)28-25(19(6)7)22(10)26-16-20(8)27-23(15-17(2)3)21(9)18(4)5;1-3-4-2;1-2/h17-19,23,25-27H,8-16H2,1-7H3,(H,28,29);3-4H2,1-2H3;1-2H3/t23?,25-;;/m1../s1.

What are the key properties of butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane?

butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane has a molecular weight of 493.87 g/mol, XLogP of 8.37, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N-[(3R)-2-[2-[(2,6-dimethyl-3-methylideneheptan-4-yl)amino]prop-2-enylamino]-4-methylpent-1-en-3-yl]hexanamide;ethane is sourced from PubChem (CID 144509231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).