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

C37H51N4O16P — CID 101171072

IUPAC2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C[C@H](COP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C37H51N4O16P/c42-31(43)20-38(16-18-40(22-33(46)47)23-34(48)49)15-17-39(21-32(44)45)19-29(41(24-35(50)51)25-36(52)53)26-56-58(54,55)57-30-11-13-37(14-12-30,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-10,29-30H,11-26H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t29-/m1/s1
InChIKeyZYOQCWNYLGCAFH-GDLZYMKVSA-N
MW838.80 g/mol
LogP1.13
Rot. Bonds28

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

2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 101171072) has the molecular formula C37H51N4O16P and a molecular weight of 838.80 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID101171072
Molecular FormulaC37H51N4O16P
Molecular Weight838.80 g/mol
Exact Mass838.30
IUPAC Name2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C[C@H](COP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C37H51N4O16P/c42-31(43)20-38(16-18-40(22-33(46)47)23-34(48)49)15-17-39(21-32(44)45)19-29(41(24-35(50)51)25-36(52)53)26-56-58(54,55)57-30-11-13-37(14-12-30,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-10,29-30H,11-26H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t29-/m1/s1
InChIKeyZYOQCWNYLGCAFH-GDLZYMKVSA-N
XLogP1.13
TPSA292.52 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.80
LogP ≤ 51.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 101171072) is 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C[C@H](COP(=O)(O)OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is ZYOQCWNYLGCAFH-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H51N4O16P/c42-31(43)20-38(16-18-40(22-33(46)47)23-34(48)49)15-17-39(21-32(44)45)19-29(41(24-35(50)51)25-36(52)53)26-56-58(54,55)57-30-11-13-37(14-12-30,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-10,29-30H,11-26H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t29-/m1/s1.
What are the key properties of 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 838.80 g/mol, XLogP of 1.13, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[(4,4-diphenylcyclohexyl)oxy-hydroxyphosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 101171072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).