3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile

C34H47N2O6PS — CID 70018827

IUPAC3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESCOc1ccc(C(CCS(=O)(=O)CCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H47N2O6PS/c1-27(2)36(28(3)4)43(37,38,23-10-22-35)24-26-44(39,40)25-21-34(29-11-8-7-9-12-29,30-13-17-32(41-5)18-14-30)31-15-19-33(42-6)20-16-31/h7-9,11-20,27-28,37-38H,10,21,23-26H2,1-6H3
InChIKeySLDRNPPVSYFRRJ-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.16
Rot. Bonds16

About 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile

3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile (PubChem CID 70018827) has the molecular formula C34H47N2O6PS and a molecular weight of 642.80 g/mol. Its IUPAC name is 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
PubChem CID70018827
Molecular FormulaC34H47N2O6PS
Molecular Weight642.80 g/mol
Exact Mass642.29
IUPAC Name3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
SMILESCOc1ccc(C(CCS(=O)(=O)CCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H47N2O6PS/c1-27(2)36(28(3)4)43(37,38,23-10-22-35)24-26-44(39,40)25-21-34(29-11-8-7-9-12-29,30-13-17-32(41-5)18-14-30)31-15-19-33(42-6)20-16-31/h7-9,11-20,27-28,37-38H,10,21,23-26H2,1-6H3
InChIKeySLDRNPPVSYFRRJ-UHFFFAOYSA-N
XLogP6.16
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile
CID 66955379
3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 66869908
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
CID 67765095
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 1474364
3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
CID 170946196
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The IUPAC name of 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile (CID 70018827) is 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile.
What is the SMILES notation for 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The canonical SMILES for 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile is COc1ccc(C(CCS(=O)(=O)CCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
The InChIKey is SLDRNPPVSYFRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N2O6PS/c1-27(2)36(28(3)4)43(37,38,23-10-22-35)24-26-44(39,40)25-21-34(29-11-8-7-9-12-29,30-13-17-32(41-5)18-14-30)31-15-19-33(42-6)20-16-31/h7-9,11-20,27-28,37-38H,10,21,23-26H2,1-6H3.
What are the key properties of 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile?
3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile has a molecular weight of 642.80 g/mol, XLogP of 6.16, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile is sourced from PubChem (CID 70018827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).