3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C35H45N2O6PS — CID 126496962

IUPAC3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC2C[C@H](S)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H45N2O6PS/c1-25(2)37(26(3)4)44(40-22-10-21-36)41-24-33-32(23-34(45)42-33)43-35(27-11-8-7-9-12-27,28-13-17-30(38-5)18-14-28)29-15-19-31(39-6)20-16-29/h7-9,11-20,25-26,32-34,45H,10,22-24H2,1-6H3/t32?,33-,34+,44?/m1/s1
InChIKeyXDVVJBLZRLAYGJ-WGGXEQKUSA-N
MW652.79 g/mol
LogP7.72
Rot. Bonds16

About 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 126496962) has the molecular formula C35H45N2O6PS and a molecular weight of 652.79 g/mol. Its IUPAC name is 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID126496962
Molecular FormulaC35H45N2O6PS
Molecular Weight652.79 g/mol
Exact Mass652.27
IUPAC Name3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC2C[C@H](S)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H45N2O6PS/c1-25(2)37(26(3)4)44(40-22-10-21-36)41-24-33-32(23-34(45)42-33)43-35(27-11-8-7-9-12-27,28-13-17-30(38-5)18-14-28)29-15-19-31(39-6)20-16-29/h7-9,11-20,25-26,32-34,45H,10,22-24H2,1-6H3/t32?,33-,34+,44?/m1/s1
InChIKeyXDVVJBLZRLAYGJ-WGGXEQKUSA-N
XLogP7.72
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 126496962) is 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC2C[C@H](S)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is XDVVJBLZRLAYGJ-WGGXEQKUSA-N. The full InChI is InChI=1S/C35H45N2O6PS/c1-25(2)37(26(3)4)44(40-22-10-21-36)41-24-33-32(23-34(45)42-33)43-35(27-11-8-7-9-12-27,28-13-17-30(38-5)18-14-28)29-15-19-31(39-6)20-16-29/h7-9,11-20,25-26,32-34,45H,10,22-24H2,1-6H3/t32?,33-,34+,44?/m1/s1.
What are the key properties of 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 652.79 g/mol, XLogP of 7.72, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-sulfanyloxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 126496962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).