2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid

C26H38N4O12P2 — CID 18632888

IUPAC2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid
SMILESCc1ncc(CP(=O)(O)O)c(CN(CC(=O)O)[C@@H]2CCCC[C@H]2N(CC(=O)O)Cc2c(CP(=O)(O)O)cnc(C)c2O)c1O
InChIInChI=1S/C26H38N4O12P2/c1-15-25(35)19(17(7-27-15)13-43(37,38)39)9-29(11-23(31)32)21-5-3-4-6-22(21)30(12-24(33)34)10-20-18(14-44(40,41)42)8-28-16(2)26(20)36/h7-8,21-22,35-36H,3-6,9-14H2,1-2H3,(H,31,32)(H,33,34)(H2,37,38,39)(H2,40,41,42)/t21-,22-/m1/s1
InChIKeyBEPPBXMSPGPMFD-FGZHOGPDSA-N
MW660.55 g/mol
LogP1.64
Rot. Bonds14

About 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid

2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid (PubChem CID 18632888) has the molecular formula C26H38N4O12P2 and a molecular weight of 660.55 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid
PubChem CID18632888
Molecular FormulaC26H38N4O12P2
Molecular Weight660.55 g/mol
Exact Mass660.20
IUPAC Name2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid
SMILESCc1ncc(CP(=O)(O)O)c(CN(CC(=O)O)[C@@H]2CCCC[C@H]2N(CC(=O)O)Cc2c(CP(=O)(O)O)cnc(C)c2O)c1O
InChIInChI=1S/C26H38N4O12P2/c1-15-25(35)19(17(7-27-15)13-43(37,38)39)9-29(11-23(31)32)21-5-3-4-6-22(21)30(12-24(33)34)10-20-18(14-44(40,41)42)8-28-16(2)26(20)36/h7-8,21-22,35-36H,3-6,9-14H2,1-2H3,(H,31,32)(H,33,34)(H2,37,38,39)(H2,40,41,42)/t21-,22-/m1/s1
InChIKeyBEPPBXMSPGPMFD-FGZHOGPDSA-N
XLogP1.64
TPSA262.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.55
LogP ≤ 51.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid (CID 18632888) is 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid is Cc1ncc(CP(=O)(O)O)c(CN(CC(=O)O)[C@@H]2CCCC[C@H]2N(CC(=O)O)Cc2c(CP(=O)(O)O)cnc(C)c2O)c1O.
What is the InChIKey of 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid?
The InChIKey is BEPPBXMSPGPMFD-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H38N4O12P2/c1-15-25(35)19(17(7-27-15)13-43(37,38)39)9-29(11-23(31)32)21-5-3-4-6-22(21)30(12-24(33)34)10-20-18(14-44(40,41)42)8-28-16(2)26(20)36/h7-8,21-22,35-36H,3-6,9-14H2,1-2H3,(H,31,32)(H,33,34)(H2,37,38,39)(H2,40,41,42)/t21-,22-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid?
2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid has a molecular weight of 660.55 g/mol, XLogP of 1.64, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[carboxymethyl-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]cyclohexyl]-[[3-hydroxy-2-methyl-5-(phosphonomethyl)-4-pyridinyl]methyl]amino]acetic acid is sourced from PubChem (CID 18632888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).