bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane

C34H75N3O23P6 — CID 161376609

IUPACbis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane
SMILESC.CC(C)C(=O)CCC(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.CC(C)C(=O)CCC(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.CC(C)C(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/2C12H25NO8P2.C9H21NO7P2.CH4/c2*1-9(2)10(14)5-6-11(15)13-8-4-7-12(16,22(3,17)18)23(19,20)21;1-7(2)8(11)10-6-4-5-9(12,18(3,13)14)19(15,16)17;/h2*9,16H,4-8H2,1-3H3,(H,13,15)(H,17,18)(H2,19,20,21);7,12H,4-6H2,1-3H3,(H,10,11)(H,13,14)(H2,15,16,17);1H4
InChIKeyVRDVLXCXOZETKS-UHFFFAOYSA-N
MW1079.82 g/mol
LogP2.12
Rot. Bonds27

About bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane

bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane (PubChem CID 161376609) has the molecular formula C34H75N3O23P6 and a molecular weight of 1079.82 g/mol. Its IUPAC name is bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane.

Molecular Properties

Compound Namebis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane
PubChem CID161376609
Molecular FormulaC34H75N3O23P6
Molecular Weight1079.82 g/mol
Exact Mass1079.32
IUPAC Namebis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane
SMILESC.CC(C)C(=O)CCC(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.CC(C)C(=O)CCC(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.CC(C)C(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/2C12H25NO8P2.C9H21NO7P2.CH4/c2*1-9(2)10(14)5-6-11(15)13-8-4-7-12(16,22(3,17)18)23(19,20)21;1-7(2)8(11)10-6-4-5-9(12,18(3,13)14)19(15,16)17;/h2*9,16H,4-8H2,1-3H3,(H,13,15)(H,17,18)(H2,19,20,21);7,12H,4-6H2,1-3H3,(H,10,11)(H,13,14)(H2,15,16,17);1H4
InChIKeyVRDVLXCXOZETKS-UHFFFAOYSA-N
XLogP2.12
TPSA466.62 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.82
LogP ≤ 52.12
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane with MolForge

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Related Compounds

(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 161066265
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid
CID 123556396
[4-[(2-hydrazinylacetyl)amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 24768570
7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304
CID 159163951
CID 159163951
7-methyl-N-[6-[(7-methyl-6-oxooctanoyl)amino]hexyl]-6-oxooctanamide;molecular hydrogen
CID 145408102
[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-3-[2-(2-methoxyacetyl)oxypropanoylamino]propyl]phosphonic acid
CID 118886808
5-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]-4-oxohexanamide
CID 88917606
[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
CID 162426140
7-methyl-6-oxo-N-(6-oxoheptyl)octanamide
CID 138632671

Frequently Asked Questions

What is the IUPAC name of bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane?
The IUPAC name of bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane (CID 161376609) is bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane.
What is the SMILES notation for bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane?
The canonical SMILES for bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane is C.CC(C)C(=O)CCC(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.CC(C)C(=O)CCC(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.CC(C)C(=O)NCCCC(O)(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane?
The InChIKey is VRDVLXCXOZETKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H25NO8P2.C9H21NO7P2.CH4/c2*1-9(2)10(14)5-6-11(15)13-8-4-7-12(16,22(3,17)18)23(19,20)21;1-7(2)8(11)10-6-4-5-9(12,18(3,13)14)19(15,16)17;/h2*9,16H,4-8H2,1-3H3,(H,13,15)(H,17,18)(H2,19,20,21);7,12H,4-6H2,1-3H3,(H,10,11)(H,13,14)(H2,15,16,17);1H4.
What are the key properties of bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane?
bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane has a molecular weight of 1079.82 g/mol, XLogP of 2.12, 27 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane is sourced from PubChem (CID 161376609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).