3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile

C32H41N2O3PS — CID 170946196

IUPAC3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
SMILESCOc1ccc(C(SCCN(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H41N2O3PS/c1-25(2)38(35,26(3)4)34(22-10-21-33)23-24-39-32(27-11-8-7-9-12-27,28-13-17-30(36-5)18-14-28)29-15-19-31(37-6)20-16-29/h7-9,11-20,25-26H,10,22-24H2,1-6H3
InChIKeyZHXYEYGJQJESJY-UHFFFAOYSA-N
MW564.73 g/mol
LogP8.04
Rot. Bonds14

About 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile

3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile (PubChem CID 170946196) has the molecular formula C32H41N2O3PS and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
PubChem CID170946196
Molecular FormulaC32H41N2O3PS
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile
SMILESCOc1ccc(C(SCCN(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H41N2O3PS/c1-25(2)38(35,26(3)4)34(22-10-21-33)23-24-39-32(27-11-8-7-9-12-27,28-13-17-30(36-5)18-14-28)29-15-19-31(37-6)20-16-29/h7-9,11-20,25-26H,10,22-24H2,1-6H3
InChIKeyZHXYEYGJQJESJY-UHFFFAOYSA-N
XLogP8.04
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]phenyl]ethyl-di(propan-2-yl)phosphorylamino]propanenitrile
CID 171483547
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethanamine
CID 71339520
3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
CID 143030464
3-[[(1S,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(pyrimidin-4-ylamino)cyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
CID 155663665
(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
1-methoxy-4-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxysulfanyl-diphenylmethyl]benzene
CID 66864456
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796
3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 70018827
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
The IUPAC name of 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile (CID 170946196) is 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile.
What is the SMILES notation for 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
The canonical SMILES for 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile is COc1ccc(C(SCCN(CCC#N)P(=O)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
The InChIKey is ZHXYEYGJQJESJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N2O3PS/c1-25(2)38(35,26(3)4)34(22-10-21-33)23-24-39-32(27-11-8-7-9-12-27,28-13-17-30(36-5)18-14-28)29-15-19-31(37-6)20-16-29/h7-9,11-20,25-26H,10,22-24H2,1-6H3.
What are the key properties of 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile?
3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile has a molecular weight of 564.73 g/mol, XLogP of 8.04, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyl-di(propan-2-yl)phosphorylamino]propanenitrile is sourced from PubChem (CID 170946196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).