(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide

C53H85NO7Si3 — CID 11814979

IUPAC(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide
SMILESCO[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=O)Nc1cc(CC/C=C(/C)[C@@H]2OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]2C)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C53H85NO7Si3/c1-39(49-40(2)47(59-53(12,13)60-49)32-33-57-62(15,16)50(3,4)5)26-25-27-41-34-42(54-48(55)37-44(56-14)38-58-63(17,18)51(6,7)8)36-43(35-41)61-64(52(9,10)11,45-28-21-19-22-29-45)46-30-23-20-24-31-46/h19-24,26,28-31,34-36,40,44,47,49H,25,27,32-33,37-38H2,1-18H3,(H,54,55)/b39-26-/t40-,44+,47-,49-/m0/s1
InChIKeyBDCGAUKSFMIHOV-AQAFHMKQSA-N
MW932.52 g/mol
LogP12.44
Rot. Bonds19

About (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide

(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide (PubChem CID 11814979) has the molecular formula C53H85NO7Si3 and a molecular weight of 932.52 g/mol. Its IUPAC name is (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide.

Molecular Properties

Compound Name(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide
PubChem CID11814979
Molecular FormulaC53H85NO7Si3
Molecular Weight932.52 g/mol
Exact Mass931.56
IUPAC Name(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide
SMILESCO[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=O)Nc1cc(CC/C=C(/C)[C@@H]2OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]2C)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C53H85NO7Si3/c1-39(49-40(2)47(59-53(12,13)60-49)32-33-57-62(15,16)50(3,4)5)26-25-27-41-34-42(54-48(55)37-44(56-14)38-58-63(17,18)51(6,7)8)36-43(35-41)61-64(52(9,10)11,45-28-21-19-22-29-45)46-30-23-20-24-31-46/h19-24,26,28-31,34-36,40,44,47,49H,25,27,32-33,37-38H2,1-18H3,(H,54,55)/b39-26-/t40-,44+,47-,49-/m0/s1
InChIKeyBDCGAUKSFMIHOV-AQAFHMKQSA-N
XLogP12.44
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.52
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide?
The IUPAC name of (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide (CID 11814979) is (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide.
What is the SMILES notation for (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide?
The canonical SMILES for (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide is CO[C@@H](CO[Si](C)(C)C(C)(C)C)CC(=O)Nc1cc(CC/C=C(/C)[C@@H]2OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]2C)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide?
The InChIKey is BDCGAUKSFMIHOV-AQAFHMKQSA-N. The full InChI is InChI=1S/C53H85NO7Si3/c1-39(49-40(2)47(59-53(12,13)60-49)32-33-57-62(15,16)50(3,4)5)26-25-27-41-34-42(54-48(55)37-44(56-14)38-58-63(17,18)51(6,7)8)36-43(35-41)61-64(52(9,10)11,45-28-21-19-22-29-45)46-30-23-20-24-31-46/h19-24,26,28-31,34-36,40,44,47,49H,25,27,32-33,37-38H2,1-18H3,(H,54,55)/b39-26-/t40-,44+,47-,49-/m0/s1.
What are the key properties of (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide?
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide has a molecular weight of 932.52 g/mol, XLogP of 12.44, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide is sourced from PubChem (CID 11814979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).