2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid

C53H99N4O15P — CID 73426949

About 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid

2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid (PubChem CID 73426949) has the molecular formula C53H99N4O15P and a molecular weight of 1063.36 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid
• PubChem CID: 73426949
• Molecular Formula: C53H99N4O15P
• Molecular Weight: 1063.36 g/mol
• Exact Mass: 1062.68
• IUPAC Name: 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCN(CC(=O)O)C1CN(CC(=O)O)CCN(CC(=O)O)C1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99N4O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-52(65)69-44-47(72-53(66)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-71-73(67,68)70-38-34-54-48(58)31-29-30-35-57(43-51(63)64)46-39-55(41-49(59)60)36-37-56(40-46)42-50(61)62/h46-47H,3-45H2,1-2H3,(H,54,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68)
• InChIKey: ZWSZRHSNEGDXNW-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 259.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 50
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.36
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid (CID 73426949) is 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCN(CC(=O)O)C1CN(CC(=O)O)CCN(CC(=O)O)C1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid?

The InChIKey is ZWSZRHSNEGDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99N4O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-52(65)69-44-47(72-53(66)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-71-73(67,68)70-38-34-54-48(58)31-29-30-35-57(43-51(63)64)46-39-55(41-49(59)60)36-37-56(40-46)42-50(61)62/h46-47H,3-45H2,1-2H3,(H,54,58)(H,59,60)(H,61,62)(H,63,64)(H,67,68).

What are the key properties of 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid?

2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 1063.36 g/mol, XLogP of 9.37, 50 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-6-[carboxymethyl-[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentyl]amino]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 73426949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).