2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

C67H113N4O16P — CID 58455135

About 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (PubChem CID 58455135) has the molecular formula C67H113N4O16P and a molecular weight of 1261.63 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
• PubChem CID: 58455135
• Molecular Formula: C67H113N4O16P
• Molecular Weight: 1261.63 g/mol
• Exact Mass: 1260.79
• IUPAC Name: 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCCc1c(CCCCc2cc3nc(c2)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C3)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H113N4O16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-64(78)84-53-58(87-65(79)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-86-88(82,83)85-45-35-38-60-59(66(80)67(60)81)37-34-33-36-55-46-56-48-70(51-62(74)75)43-41-69(50-61(72)73)42-44-71(52-63(76)77)49-57(47-55)68-56/h46-47,58H,3-45,48-54H2,1-2H3,(H,72,73)(H,74,75)(H,76,77)(H,82,83)/t58-/m1/s1
• InChIKey: VDFFAKHIARFDTM-QPUWJJAWSA-N
• XLogP: 12.46
• TPSA: 277.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 54
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.63
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

The IUPAC name of 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (CID 58455135) is 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

The canonical SMILES for 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCCc1c(CCCCc2cc3nc(c2)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C3)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

The InChIKey is VDFFAKHIARFDTM-QPUWJJAWSA-N. The full InChI is InChI=1S/C67H113N4O16P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-64(78)84-53-58(87-65(79)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-86-88(82,83)85-45-35-38-60-59(66(80)67(60)81)37-34-33-36-55-46-56-48-70(51-62(74)75)43-41-69(50-61(72)73)42-44-71(52-63(76)77)49-57(47-55)68-56/h46-47,58H,3-45,48-54H2,1-2H3,(H,72,73)(H,74,75)(H,76,77)(H,82,83)/t58-/m1/s1.

What are the key properties of 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid has a molecular weight of 1261.63 g/mol, XLogP of 12.46, 54 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,9-bis(carboxymethyl)-13-[4-[2-[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropyl]-3,4-dioxocyclobuten-1-yl]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is sourced from PubChem (CID 58455135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).