[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C31H45N5O12P2S — CID 90089191

IUPAC[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCOc1cccc(/C=N\NC(=O)COCCN(C)S(=O)(=O)c2cccc3c(N(C)C)cccc23)c1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C31H45N5O12P2S/c1-34(2)28-13-6-12-27-26(28)11-7-14-29(27)51(45,46)36(4)18-20-47-23-30(37)33-32-22-24-9-5-10-25(21-24)48-19-8-16-35(3)17-15-31(38,49(39,40)41)50(42,43)44/h5-7,9-14,21-22,38H,8,15-20,23H2,1-4H3,(H,33,37)(H2,39,40,41)(H2,42,43,44)/b32-22-
InChIKeyMWKYWBKXWSJBPA-JDCMOKTRSA-N
MW773.74 g/mol
LogP1.79
Rot. Bonds20

About [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 90089191) has the molecular formula C31H45N5O12P2S and a molecular weight of 773.74 g/mol. Its IUPAC name is [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID90089191
Molecular FormulaC31H45N5O12P2S
Molecular Weight773.74 g/mol
Exact Mass773.23
IUPAC Name[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCOc1cccc(/C=N\NC(=O)COCCN(C)S(=O)(=O)c2cccc3c(N(C)C)cccc23)c1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C31H45N5O12P2S/c1-34(2)28-13-6-12-27-26(28)11-7-14-29(27)51(45,46)36(4)18-20-47-23-30(37)33-32-22-24-9-5-10-25(21-24)48-19-8-16-35(3)17-15-31(38,49(39,40)41)50(42,43)44/h5-7,9-14,21-22,38H,8,15-20,23H2,1-4H3,(H,33,37)(H2,39,40,41)(H2,42,43,44)/b32-22-
InChIKeyMWKYWBKXWSJBPA-JDCMOKTRSA-N
XLogP1.79
TPSA239.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.74
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid
CID 90089164
hydroxy-[1-hydroxy-3-[methyl-[3-[2-nitro-5-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]-oxophosphanium
CID 90087126
[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11784267
[3-[3-[4-[(E)-[bis[bis(2-chloroethyl)amino]phosphorylhydrazinylidene]methyl]-2-nitrophenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 66550949
N-[(3-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2195671
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 19208653
2-methyl-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 19061075
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 5418273
2-(4-tert-butylphenoxy)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6368055
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 110340461
N-methyl-N'-[(Z)-(3-propoxyphenyl)methylideneamino]oxamide
CID 8989199

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 90089191) is [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CN(CCCOc1cccc(/C=N\NC(=O)COCCN(C)S(=O)(=O)c2cccc3c(N(C)C)cccc23)c1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is MWKYWBKXWSJBPA-JDCMOKTRSA-N. The full InChI is InChI=1S/C31H45N5O12P2S/c1-34(2)28-13-6-12-27-26(28)11-7-14-29(27)51(45,46)36(4)18-20-47-23-30(37)33-32-22-24-9-5-10-25(21-24)48-19-8-16-35(3)17-15-31(38,49(39,40)41)50(42,43)44/h5-7,9-14,21-22,38H,8,15-20,23H2,1-4H3,(H,33,37)(H2,39,40,41)(H2,42,43,44)/b32-22-.
What are the key properties of [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 773.74 g/mol, XLogP of 1.79, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[(Z)-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethoxy]acetyl]hydrazinylidene]methyl]phenoxy]propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 90089191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).