3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane

C28H47N5O5 — CID 143362159

About 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane

3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane (PubChem CID 143362159) has the molecular formula C28H47N5O5 and a molecular weight of 533.71 g/mol. Its IUPAC name is 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane.

Molecular Properties

• Compound Name: 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane
• PubChem CID: 143362159
• Molecular Formula: C28H47N5O5
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.36
• IUPAC Name: 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane
• SMILES: C#CCCC(NC(=O)CCCCN(C)C(=O)C(NC(=O)NC)C1CCCCC1)C(=O)C(=O)NCC=C.CC
• InChI: InChI=1S/C26H41N5O5.C2H6/c1-5-7-15-20(23(33)24(34)28-17-6-2)29-21(32)16-11-12-18-31(4)25(35)22(30-26(36)27-3)19-13-9-8-10-14-19;1-2/h1,6,19-20,22H,2,7-18H2,3-4H3,(H,28,34)(H,29,32)(H2,27,30,36);1-2H3
• InChIKey: MAKGJOVKMRMLCO-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane?

The IUPAC name of 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane (CID 143362159) is 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane.

What is the SMILES notation for 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane?

The canonical SMILES for 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane is C#CCCC(NC(=O)CCCCN(C)C(=O)C(NC(=O)NC)C1CCCCC1)C(=O)C(=O)NCC=C.CC.

What is the InChIKey of 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane?

The InChIKey is MAKGJOVKMRMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5.C2H6/c1-5-7-15-20(23(33)24(34)28-17-6-2)29-21(32)16-11-12-18-31(4)25(35)22(30-26(36)27-3)19-13-9-8-10-14-19;1-2/h1,6,19-20,22H,2,7-18H2,3-4H3,(H,28,34)(H,29,32)(H2,27,30,36);1-2H3.

What are the key properties of 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane?

3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane has a molecular weight of 533.71 g/mol, XLogP of 2.29, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane is sourced from PubChem (CID 143362159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).