2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate

C29H54N4O14 — CID 58715725

About 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate

2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate (PubChem CID 58715725) has the molecular formula C29H54N4O14 and a molecular weight of 682.76 g/mol. Its IUPAC name is 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate
• PubChem CID: 58715725
• Molecular Formula: C29H54N4O14
• Molecular Weight: 682.76 g/mol
• Exact Mass: 682.36
• IUPAC Name: 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate
• SMILES: CCCOC(=O)NCCOCCOCC(=O)OCCN(CCOC(=O)COCCOCCNC(=O)OCCC)CC(=O)NCCCO
• InChI: InChI=1S/C29H54N4O14/c1-3-12-46-28(38)31-7-14-40-18-20-42-23-26(36)44-16-9-33(22-25(35)30-6-5-11-34)10-17-45-27(37)24-43-21-19-41-15-8-32-29(39)47-13-4-2/h34H,3-24H2,1-2H3,(H,30,35)(H,31,38)(H,32,39)
• InChIKey: HGZUUFVSMNMHCD-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 218.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.76
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate?

The IUPAC name of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate (CID 58715725) is 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate.

What is the SMILES notation for 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate?

The canonical SMILES for 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate is CCCOC(=O)NCCOCCOCC(=O)OCCN(CCOC(=O)COCCOCCNC(=O)OCCC)CC(=O)NCCCO.

What is the InChIKey of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate?

The InChIKey is HGZUUFVSMNMHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O14/c1-3-12-46-28(38)31-7-14-40-18-20-42-23-26(36)44-16-9-33(22-25(35)30-6-5-11-34)10-17-45-27(37)24-43-21-19-41-15-8-32-29(39)47-13-4-2/h34H,3-24H2,1-2H3,(H,30,35)(H,31,38)(H,32,39).

What are the key properties of 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate?

2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate has a molecular weight of 682.76 g/mol, XLogP of -0.79, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-hydroxypropylamino)-2-oxoethyl]-[2-[2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetyl]oxyethyl]amino]ethyl 2-[2-[2-(propoxycarbonylamino)ethoxy]ethoxy]acetate is sourced from PubChem (CID 58715725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).