2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H53N4O15P — CID 162289927

About 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 162289927) has the molecular formula C30H53N4O15P and a molecular weight of 740.74 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 162289927
• Molecular Formula: C30H53N4O15P
• Molecular Weight: 740.74 g/mol
• Exact Mass: 740.32
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCC(=O)OCC(COP(=O)(O)OCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OC(=O)CCC
• InChI: InChI=1S/C30H53N4O15P/c1-3-6-29(42)46-22-25(49-30(43)7-4-2)23-48-50(44,45)47-17-5-8-24(35)18-31-9-11-32(19-26(36)37)13-15-34(21-28(40)41)16-14-33(12-10-31)20-27(38)39/h25H,3-23H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,44,45)
• InChIKey: QIKDWMAWEDHKGX-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 250.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 162289927) is 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCC(=O)OCC(COP(=O)(O)OCCCC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OC(=O)CCC.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QIKDWMAWEDHKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N4O15P/c1-3-6-29(42)46-22-25(49-30(43)7-4-2)23-48-50(44,45)47-17-5-8-24(35)18-31-9-11-32(19-26(36)37)13-15-34(21-28(40)41)16-14-33(12-10-31)20-27(38)39/h25H,3-23H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,44,45).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 740.74 g/mol, XLogP of -0.00, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[5-[2,3-di(butanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 162289927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).