propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

C28H40N6O8 — CID 164945209

About propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 164945209) has the molecular formula C28H40N6O8 and a molecular weight of 588.66 g/mol. Its IUPAC name is propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
• PubChem CID: 164945209
• Molecular Formula: C28H40N6O8
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.29
• IUPAC Name: propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
• SMILES: CC(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
• InChI: InChI=1S/C28H40N6O8/c1-17(2)42-28(41)24(13-12-22(38)16-31-29)34-26(39)23(7-5-6-14-30-18(3)35)33-27(40)25(32-19(4)36)15-20-8-10-21(37)11-9-20/h8-11,16-17,23-25,37H,5-7,12-15H2,1-4H3,(H,30,35)(H,32,36)(H,33,40)(H,34,39)
• InChIKey: ALJANVYPVVYEIJ-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 216.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

The IUPAC name of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (CID 164945209) is propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.

What is the SMILES notation for propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

The canonical SMILES for propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is CC(=O)NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

The InChIKey is ALJANVYPVVYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O8/c1-17(2)42-28(41)24(13-12-22(38)16-31-29)34-26(39)23(7-5-6-14-30-18(3)35)33-27(40)25(32-19(4)36)15-20-8-10-21(37)11-9-20/h8-11,16-17,23-25,37H,5-7,12-15H2,1-4H3,(H,30,35)(H,32,36)(H,33,40)(H,34,39).

What are the key properties of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 588.66 g/mol, XLogP of 0.32, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 164945209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).