3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid

C37H51N2O5PS2 — CID 175842814

IUPAC3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
SMILESCOc1ccc(C(OCCCSSC(C)CCOP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H51N2O5PS2/c1-29(2)39(36(4,5)24-11-25-38)45(40)44-27-23-30(3)47-46-28-12-26-43-37(31-13-9-8-10-14-31,32-15-19-34(41-6)20-16-32)33-17-21-35(42-7)22-18-33/h8-10,13-22,29-30,40H,11-12,23-24,26-28H2,1-7H3
InChIKeyAZFPKUNIRLORPK-UHFFFAOYSA-N
MW698.93 g/mol
LogP9.59
Rot. Bonds21

About 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid

3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid (PubChem CID 175842814) has the molecular formula C37H51N2O5PS2 and a molecular weight of 698.93 g/mol. Its IUPAC name is 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid.

Molecular Properties

Compound Name3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
PubChem CID175842814
Molecular FormulaC37H51N2O5PS2
Molecular Weight698.93 g/mol
Exact Mass698.30
IUPAC Name3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
SMILESCOc1ccc(C(OCCCSSC(C)CCOP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H51N2O5PS2/c1-29(2)39(36(4,5)24-11-25-38)45(40)44-27-23-30(3)47-46-28-12-26-43-37(31-13-9-8-10-14-31,32-15-19-34(41-6)20-16-32)33-17-21-35(42-7)22-18-33/h8-10,13-22,29-30,40H,11-12,23-24,26-28H2,1-7H3
InChIKeyAZFPKUNIRLORPK-UHFFFAOYSA-N
XLogP9.59
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170904788
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
CID 91798494
2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;bis([2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-diphenylmethyl]benzene)
CID 87415692
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
CID 158400303
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyldisulfanyl]ethanol
CID 11408463
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
CID 102325768
N-[3-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide;N-[3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide
CID 161479606

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?
The IUPAC name of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid (CID 175842814) is 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid.
What is the SMILES notation for 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?
The canonical SMILES for 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid is COc1ccc(C(OCCCSSC(C)CCOP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?
The InChIKey is AZFPKUNIRLORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N2O5PS2/c1-29(2)39(36(4,5)24-11-25-38)45(40)44-27-23-30(3)47-46-28-12-26-43-37(31-13-9-8-10-14-31,32-15-19-34(41-6)20-16-32)33-17-21-35(42-7)22-18-33/h8-10,13-22,29-30,40H,11-12,23-24,26-28H2,1-7H3.
What are the key properties of 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid has a molecular weight of 698.93 g/mol, XLogP of 9.59, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyldisulfanyl]butoxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid is sourced from PubChem (CID 175842814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).