2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid

C27H44N6O13P2 — CID 132564587

IUPAC2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCOCCNC(=O)COCCOCCn1cc(C(=O)NCc2ccc(C(=O)NCCOCCOP(C)(=O)O)cc2)nn1
InChIInChI=1S/C27H44N6O13P2/c1-47(37,38)45-17-15-41-10-7-28-25(34)21-44-14-13-43-12-9-33-20-24(31-32-33)27(36)30-19-22-3-5-23(6-4-22)26(35)29-8-11-42-16-18-46-48(2,39)40/h3-6,20H,7-19,21H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)(H,37,38)(H,39,40)
InChIKeyRZPBPRQIMKPCFS-UHFFFAOYSA-N
MW722.63 g/mol
LogP-0.22
Rot. Bonds26

About 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid

2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid (PubChem CID 132564587) has the molecular formula C27H44N6O13P2 and a molecular weight of 722.63 g/mol. Its IUPAC name is 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid.

Molecular Properties

Compound Name2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid
PubChem CID132564587
Molecular FormulaC27H44N6O13P2
Molecular Weight722.63 g/mol
Exact Mass722.24
IUPAC Name2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid
SMILESCP(=O)(O)OCCOCCNC(=O)COCCOCCn1cc(C(=O)NCc2ccc(C(=O)NCCOCCOP(C)(=O)O)cc2)nn1
InChIInChI=1S/C27H44N6O13P2/c1-47(37,38)45-17-15-41-10-7-28-25(34)21-44-14-13-43-12-9-33-20-24(31-32-33)27(36)30-19-22-3-5-23(6-4-22)26(35)29-8-11-42-16-18-46-48(2,39)40/h3-6,20H,7-19,21H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)(H,37,38)(H,39,40)
InChIKeyRZPBPRQIMKPCFS-UHFFFAOYSA-N
XLogP-0.22
TPSA247.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.63
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid?
The IUPAC name of 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid (CID 132564587) is 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid.
What is the SMILES notation for 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid?
The canonical SMILES for 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid is CP(=O)(O)OCCOCCNC(=O)COCCOCCn1cc(C(=O)NCc2ccc(C(=O)NCCOCCOP(C)(=O)O)cc2)nn1.
What is the InChIKey of 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid?
The InChIKey is RZPBPRQIMKPCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O13P2/c1-47(37,38)45-17-15-41-10-7-28-25(34)21-44-14-13-43-12-9-33-20-24(31-32-33)27(36)30-19-22-3-5-23(6-4-22)26(35)29-8-11-42-16-18-46-48(2,39)40/h3-6,20H,7-19,21H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)(H,37,38)(H,39,40).
What are the key properties of 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid?
2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid has a molecular weight of 722.63 g/mol, XLogP of -0.22, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[[1-[2-[2-[2-[2-[2-[hydroxy(methyl)phosphoryl]oxyethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]triazole-4-carbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy-methylphosphinic acid is sourced from PubChem (CID 132564587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).