N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide

C25H45N3O4SSi — CID 20630223

IUPACN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide
SMILESCC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)cc2)C1
InChIInChI=1S/C25H45N3O4SSi/c1-24(2,3)33(30,31)26-17-10-9-11-23(29)27-20-12-14-21(15-13-20)28-18-16-22(19-28)32-34(7,8)25(4,5)6/h12-15,22,26H,9-11,16-19H2,1-8H3,(H,27,29)
InChIKeyPDMPUYUXVXYKSU-UHFFFAOYSA-N
MW511.81 g/mol
LogP5.11
Rot. Bonds10

About N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide

N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide (PubChem CID 20630223) has the molecular formula C25H45N3O4SSi and a molecular weight of 511.81 g/mol. Its IUPAC name is N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide
PubChem CID20630223
Molecular FormulaC25H45N3O4SSi
Molecular Weight511.81 g/mol
Exact Mass511.29
IUPAC NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide
SMILESCC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)cc2)C1
InChIInChI=1S/C25H45N3O4SSi/c1-24(2,3)33(30,31)26-17-10-9-11-23(29)27-20-12-14-21(15-13-20)28-18-16-22(19-28)32-34(7,8)25(4,5)6/h12-15,22,26H,9-11,16-19H2,1-8H3,(H,27,29)
InChIKeyPDMPUYUXVXYKSU-UHFFFAOYSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide?
The IUPAC name of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide (CID 20630223) is N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide.
What is the SMILES notation for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide?
The canonical SMILES for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide is CC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)cc2)C1.
What is the InChIKey of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide?
The InChIKey is PDMPUYUXVXYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O4SSi/c1-24(2,3)33(30,31)26-17-10-9-11-23(29)27-20-12-14-21(15-13-20)28-18-16-22(19-28)32-34(7,8)25(4,5)6/h12-15,22,26H,9-11,16-19H2,1-8H3,(H,27,29).
What are the key properties of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide?
N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide has a molecular weight of 511.81 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-5-(tert-butylsulfonylamino)pentanamide is sourced from PubChem (CID 20630223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).