(3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide

C46H65N3O4Si2 — CID 142492774

IUPAC(3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide
SMILESC[C@H](CC(=O)NCCCNCCCNC(=O)C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H65N3O4Si2/c1-37(52-54(45(3,4)5,39-23-13-9-14-24-39)40-25-15-10-16-26-40)35-43(50)48-33-21-31-47-32-22-34-49-44(51)36-38(2)53-55(46(6,7)8,41-27-17-11-18-28-41)42-29-19-12-20-30-42/h9-20,23-30,37-38,47H,21-22,31-36H2,1-8H3,(H,48,50)(H,49,51)/t37-,38+
InChIKeyXMTDEWDXVCDAPM-MAZIBIHTSA-N
MW780.21 g/mol
LogP6.30
Rot. Bonds20

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide (PubChem CID 142492774) has the molecular formula C46H65N3O4Si2 and a molecular weight of 780.21 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide
PubChem CID142492774
Molecular FormulaC46H65N3O4Si2
Molecular Weight780.21 g/mol
Exact Mass779.45
IUPAC Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide
SMILESC[C@H](CC(=O)NCCCNCCCNC(=O)C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H65N3O4Si2/c1-37(52-54(45(3,4)5,39-23-13-9-14-24-39)40-25-15-10-16-26-40)35-43(50)48-33-21-31-47-32-22-34-49-44(51)36-38(2)53-55(46(6,7)8,41-27-17-11-18-28-41)42-29-19-12-20-30-42/h9-20,23-30,37-38,47H,21-22,31-36H2,1-8H3,(H,48,50)(H,49,51)/t37-,38+
InChIKeyXMTDEWDXVCDAPM-MAZIBIHTSA-N
XLogP6.30
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.21
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide?
The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide (CID 142492774) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide.
What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide?
The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide is C[C@H](CC(=O)NCCCNCCCNC(=O)C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide?
The InChIKey is XMTDEWDXVCDAPM-MAZIBIHTSA-N. The full InChI is InChI=1S/C46H65N3O4Si2/c1-37(52-54(45(3,4)5,39-23-13-9-14-24-39)40-25-15-10-16-26-40)35-43(50)48-33-21-31-47-32-22-34-49-44(51)36-38(2)53-55(46(6,7)8,41-27-17-11-18-28-41)42-29-19-12-20-30-42/h9-20,23-30,37-38,47H,21-22,31-36H2,1-8H3,(H,48,50)(H,49,51)/t37-,38+.
What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide?
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide has a molecular weight of 780.21 g/mol, XLogP of 6.30, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-N-[3-[3-[[(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]amino]propylamino]propyl]butanamide is sourced from PubChem (CID 142492774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).