[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid

C27H62N10O17P4 — CID 159064122

IUPAC[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCNCCC(=O)NCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O.CCNCCC(=O)NCCNCCC(=O)NCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C16H36N6O9P2.C11H26N4O8P2/c1-2-17-5-3-14(23)19-8-7-18-6-4-15(24)20-9-10-21-16(25)11-22(12-32(26,27)28)13-33(29,30)31;1-2-12-4-3-10(16)13-5-6-14-11(17)7-15(8-24(18,19)20)9-25(21,22)23/h17-18H,2-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H2,26,27,28)(H2,29,30,31);12H,2-9H2,1H3,(H,13,16)(H,14,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyJYVNCNRVUTYBCJ-UHFFFAOYSA-N
MW922.74 g/mol
LogP-5.32
Rot. Bonds32

About [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid

[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 159064122) has the molecular formula C27H62N10O17P4 and a molecular weight of 922.74 g/mol. Its IUPAC name is [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID159064122
Molecular FormulaC27H62N10O17P4
Molecular Weight922.74 g/mol
Exact Mass922.32
IUPAC Name[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCNCCC(=O)NCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O.CCNCCC(=O)NCCNCCC(=O)NCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C16H36N6O9P2.C11H26N4O8P2/c1-2-17-5-3-14(23)19-8-7-18-6-4-15(24)20-9-10-21-16(25)11-22(12-32(26,27)28)13-33(29,30)31;1-2-12-4-3-10(16)13-5-6-14-11(17)7-15(8-24(18,19)20)9-25(21,22)23/h17-18H,2-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H2,26,27,28)(H2,29,30,31);12H,2-9H2,1H3,(H,13,16)(H,14,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyJYVNCNRVUTYBCJ-UHFFFAOYSA-N
XLogP-5.32
TPSA418.19 Ų
H-Bond Donors16
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.74
LogP ≤ 5-5.32
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid with MolForge

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Related Compounds

disodium;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 123452847
[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-[[hydroxy(dimethoxy)phosphaniumyl]methyl]amino]methyl-hydroxy-dimethoxyphosphanium
CID 90883909
N-[2-(dimethylcarbamoylamino)ethyl]-3-(ethylamino)propanamide
CID 83111812
N-[2-(ethylamino)ethyl]-3-methoxypropanamide
CID 62658774
2-(ethylamino)ethylphosphonic acid
CID 12557409
N-[2-(ethylamino)ethyl]dodecanamide
CID 65426365
4-[3-(ethylamino)propanoylamino]butanoic acid
CID 62835343
N-[5-[2-(ethylamino)ethylamino]pentyl]butanamide;molecular hydrogen
CID 156795142
N-[4-(dimethylamino)butyl]-3-(ethylamino)propanamide
CID 62836694
N-[2-(ethylamino)ethyl]-3-(2-methoxyethoxy)propanamide
CID 119508820
3-[2-[2-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethylamino]ethylamino]ethylamino]-N-methylpropanamide
CID 143379058
4-(ethylamino)-N-propylbutanamide
CID 168958611

Frequently Asked Questions

What is the IUPAC name of [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 159064122) is [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid is CCNCCC(=O)NCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O.CCNCCC(=O)NCCNCCC(=O)NCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is JYVNCNRVUTYBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N6O9P2.C11H26N4O8P2/c1-2-17-5-3-14(23)19-8-7-18-6-4-15(24)20-9-10-21-16(25)11-22(12-32(26,27)28)13-33(29,30)31;1-2-12-4-3-10(16)13-5-6-14-11(17)7-15(8-24(18,19)20)9-25(21,22)23/h17-18H,2-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H2,26,27,28)(H2,29,30,31);12H,2-9H2,1H3,(H,13,16)(H,14,17)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid?
[[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 922.74 g/mol, XLogP of -5.32, 32 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2-[3-(ethylamino)propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid;[[2-[2-[3-[2-[3-(ethylamino)propanoylamino]ethylamino]propanoylamino]ethylamino]-2-oxoethyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 159064122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).