propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate

C25H43N5O6 — CID 166106066

About propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 166106066) has the molecular formula C25H43N5O6 and a molecular weight of 509.65 g/mol. Its IUPAC name is propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate
• PubChem CID: 166106066
• Molecular Formula: C25H43N5O6
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.32
• IUPAC Name: propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate
• SMILES: CCCCCCCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
• InChI: InChI=1S/C25H43N5O6/c1-5-6-7-8-9-13-23(33)29-21(12-10-11-16-27-19(4)31)24(34)30-22(25(35)36-18(2)3)15-14-20(32)17-28-26/h17-18,21-22H,5-16H2,1-4H3,(H,27,31)(H,29,33)(H,30,34)/t21-,22-/m0/s1
• InChIKey: NHBRZEKMLNGYNW-VXKWHMMOSA-N
• XLogP: 2.22
• TPSA: 167.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate?

The IUPAC name of propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate (CID 166106066) is propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate.

What is the SMILES notation for propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate?

The canonical SMILES for propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate is CCCCCCCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate?

The InChIKey is NHBRZEKMLNGYNW-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H43N5O6/c1-5-6-7-8-9-13-23(33)29-21(12-10-11-16-27-19(4)31)24(34)30-22(25(35)36-18(2)3)15-14-20(32)17-28-26/h17-18,21-22H,5-16H2,1-4H3,(H,27,31)(H,29,33)(H,30,34)/t21-,22-/m0/s1.

What are the key properties of propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate?

propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 509.65 g/mol, XLogP of 2.22, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 166106066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).