4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C38H46F3N3O6S3Si — CID 66723495

IUPAC4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C)(C)[Si](OC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46F3N3O6S3Si/c1-37(2,3)54(33-15-9-5-10-16-33,34-17-11-6-12-18-34)50-27-30-26-49-24-23-44(30)22-21-29(28-51-31-13-7-4-8-14-31)43-35-20-19-32(53(42,47)48)25-36(35)52(45,46)38(39,40)41/h4-20,25,29-30,43H,21-24,26-28H2,1-3H3,(H2,42,47,48)/t29-,30-/m1/s1
InChIKeyJVDUPGXULKXFKM-LOYHVIPDSA-N
MW822.08 g/mol
LogP5.87
Rot. Bonds15

About 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 66723495) has the molecular formula C38H46F3N3O6S3Si and a molecular weight of 822.08 g/mol. Its IUPAC name is 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID66723495
Molecular FormulaC38H46F3N3O6S3Si
Molecular Weight822.08 g/mol
Exact Mass821.23
IUPAC Name4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC(C)(C)[Si](OC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46F3N3O6S3Si/c1-37(2,3)54(33-15-9-5-10-16-33,34-17-11-6-12-18-34)50-27-30-26-49-24-23-44(30)22-21-29(28-51-31-13-7-4-8-14-31)43-35-20-19-32(53(42,47)48)25-36(35)52(45,46)38(39,40)41/h4-20,25,29-30,43H,21-24,26-28H2,1-3H3,(H2,42,47,48)/t29-,30-/m1/s1
InChIKeyJVDUPGXULKXFKM-LOYHVIPDSA-N
XLogP5.87
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.08
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 66723495) is 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(C)(C)[Si](OC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is JVDUPGXULKXFKM-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H46F3N3O6S3Si/c1-37(2,3)54(33-15-9-5-10-16-33,34-17-11-6-12-18-34)50-27-30-26-49-24-23-44(30)22-21-29(28-51-31-13-7-4-8-14-31)43-35-20-19-32(53(42,47)48)25-36(35)52(45,46)38(39,40)41/h4-20,25,29-30,43H,21-24,26-28H2,1-3H3,(H2,42,47,48)/t29-,30-/m1/s1.
What are the key properties of 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 822.08 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 66723495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).