2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

C30H36N3O14P-4 — CID 147767823

IUPAC2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O
InChIInChI=1S/C30H40N3O14P/c34-26(35)16-31(11-12-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-46-48(44,45)47-25(13-22-7-3-1-4-8-22)14-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/p-4
InChIKeyHFIIVJGDTKKFCQ-UHFFFAOYSA-J
MW693.60 g/mol
LogP-3.96
Rot. Bonds25

About 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate (PubChem CID 147767823) has the molecular formula C30H36N3O14P-4 and a molecular weight of 693.60 g/mol. Its IUPAC name is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate.

Molecular Properties

Compound Name2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
PubChem CID147767823
Molecular FormulaC30H36N3O14P-4
Molecular Weight693.60 g/mol
Exact Mass693.20
IUPAC Name2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O
InChIInChI=1S/C30H40N3O14P/c34-26(35)16-31(11-12-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-46-48(44,45)47-25(13-22-7-3-1-4-8-22)14-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/p-4
InChIKeyHFIIVJGDTKKFCQ-UHFFFAOYSA-J
XLogP-3.96
TPSA263.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.60
LogP ≤ 5-3.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
The IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate (CID 147767823) is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate.
What is the SMILES notation for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
The canonical SMILES for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate is O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.
What is the InChIKey of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
The InChIKey is HFIIVJGDTKKFCQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H40N3O14P/c34-26(35)16-31(11-12-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-46-48(44,45)47-25(13-22-7-3-1-4-8-22)14-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/p-4.
What are the key properties of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate?
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate has a molecular weight of 693.60 g/mol, XLogP of -3.96, 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-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate is sourced from PubChem (CID 147767823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).