2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane

C31H40N3O14P-4 — CID 158214896

About 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane (PubChem CID 158214896) has the molecular formula C31H40N3O14P-4 and a molecular weight of 709.64 g/mol. Its IUPAC name is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane.

Molecular Properties

• Compound Name: 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
• PubChem CID: 158214896
• Molecular Formula: C31H40N3O14P-4
• Molecular Weight: 709.64 g/mol
• Exact Mass: 709.23
• IUPAC Name: 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
• SMILES: C.O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OCCC(c1ccccc1)c1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O
• InChI: InChI=1S/C30H40N3O14P.CH4/c34-26(35)16-31(12-13-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-47-48(44,45)46-14-11-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23;/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);1H4/p-4
• InChIKey: GCNKYMYQRWFOGF-UHFFFAOYSA-J
• XLogP: -2.96
• TPSA: 263.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.64
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

The IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane (CID 158214896) is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane.

What is the SMILES notation for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

The canonical SMILES for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane is C.O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OCCC(c1ccccc1)c1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.

What is the InChIKey of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

The InChIKey is GCNKYMYQRWFOGF-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H40N3O14P.CH4/c34-26(35)16-31(12-13-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-47-48(44,45)46-14-11-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23;/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);1H4/p-4.

What are the key properties of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane has a molecular weight of 709.64 g/mol, XLogP of -2.96, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane is sourced from PubChem (CID 158214896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).