[(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate

C36H48N2O3Si — CID 12066981

IUPAC[(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC=C=C([C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)[Si](C)(C)C)C(C)C
InChIInChI=1S/C36H48N2O3Si/c1-28(2)38(29(3)4)36(40)41-24-23-34(42(5,6)7)35(39)33(25-30-17-11-8-12-18-30)37(26-31-19-13-9-14-20-31)27-32-21-15-10-16-22-32/h8-22,24,28-29,33,35,39H,25-27H2,1-7H3/t23?,33-,35-/m0/s1
InChIKeyDYVWBCGJYQYBIS-XDXUOKHXSA-N
MW584.88 g/mol
LogP7.83
Rot. Bonds13

About [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate

[(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate (PubChem CID 12066981) has the molecular formula C36H48N2O3Si and a molecular weight of 584.88 g/mol. Its IUPAC name is [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate
PubChem CID12066981
Molecular FormulaC36H48N2O3Si
Molecular Weight584.88 g/mol
Exact Mass584.34
IUPAC Name[(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC=C=C([C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)[Si](C)(C)C)C(C)C
InChIInChI=1S/C36H48N2O3Si/c1-28(2)38(29(3)4)36(40)41-24-23-34(42(5,6)7)35(39)33(25-30-17-11-8-12-18-30)37(26-31-19-13-9-14-20-31)27-32-21-15-10-16-22-32/h8-22,24,28-29,33,35,39H,25-27H2,1-7H3/t23?,33-,35-/m0/s1
InChIKeyDYVWBCGJYQYBIS-XDXUOKHXSA-N
XLogP7.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate (CID 12066981) is [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OC=C=C([C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)[Si](C)(C)C)C(C)C.
What is the InChIKey of [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is DYVWBCGJYQYBIS-XDXUOKHXSA-N. The full InChI is InChI=1S/C36H48N2O3Si/c1-28(2)38(29(3)4)36(40)41-24-23-34(42(5,6)7)35(39)33(25-30-17-11-8-12-18-30)37(26-31-19-13-9-14-20-31)27-32-21-15-10-16-22-32/h8-22,24,28-29,33,35,39H,25-27H2,1-7H3/t23?,33-,35-/m0/s1.
What are the key properties of [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate?
[(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 584.88 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(dibenzylamino)-4-hydroxy-6-phenyl-3-trimethylsilylhexa-1,2-dienyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 12066981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).