2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid

C34H46N3O14P — CID 10212530

IUPAC2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
SMILESO=C(O)CN(CCCN(CC(=O)O)CC(COP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C34H46N3O14P/c38-29(39)19-35(16-7-17-36(20-30(40)41)21-31(42)43)18-27(37(22-32(44)45)23-33(46)47)24-50-52(48,49)51-28-12-14-34(15-13-28,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,27-28H,7,12-24H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyCQCBSSGYLFIXBG-UHFFFAOYSA-N
MW751.72 g/mol
LogP2.14
Rot. Bonds24

About 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid (PubChem CID 10212530) has the molecular formula C34H46N3O14P and a molecular weight of 751.72 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
PubChem CID10212530
Molecular FormulaC34H46N3O14P
Molecular Weight751.72 g/mol
Exact Mass751.27
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
SMILESO=C(O)CN(CCCN(CC(=O)O)CC(COP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C34H46N3O14P/c38-29(39)19-35(16-7-17-36(20-30(40)41)21-31(42)43)18-27(37(22-32(44)45)23-33(46)47)24-50-52(48,49)51-28-12-14-34(15-13-28,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,27-28H,7,12-24H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyCQCBSSGYLFIXBG-UHFFFAOYSA-N
XLogP2.14
TPSA251.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.72
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid (CID 10212530) is 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid is O=C(O)CN(CCCN(CC(=O)O)CC(COP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid?
The InChIKey is CQCBSSGYLFIXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N3O14P/c38-29(39)19-35(16-7-17-36(20-30(40)41)21-31(42)43)18-27(37(22-32(44)45)23-33(46)47)24-50-52(48,49)51-28-12-14-34(15-13-28,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,27-28H,7,12-24H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid has a molecular weight of 751.72 g/mol, XLogP of 2.14, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid is sourced from PubChem (CID 10212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).