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

C27H47N3O4SSi — CID 20630221

IUPACN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C27H47N3O4SSi/c1-26(2,3)35(32,33)29-22-11-9-20(10-12-22)25(31)28-21-13-15-23(16-14-21)30-18-17-24(19-30)34-36(7,8)27(4,5)6/h13-16,20,22,24,29H,9-12,17-19H2,1-8H3,(H,28,31)
InChIKeyOMBDRAHSFLOROL-UHFFFAOYSA-N
MW537.84 g/mol
LogP5.50
Rot. Bonds7

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

N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630221) has the molecular formula C27H47N3O4SSi and a molecular weight of 537.84 g/mol. Its IUPAC name is N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20630221
Molecular FormulaC27H47N3O4SSi
Molecular Weight537.84 g/mol
Exact Mass537.31
IUPAC NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C27H47N3O4SSi/c1-26(2,3)35(32,33)29-22-11-9-20(10-12-22)25(31)28-21-13-15-23(16-14-21)30-18-17-24(19-30)34-36(7,8)27(4,5)6/h13-16,20,22,24,29H,9-12,17-19H2,1-8H3,(H,28,31)
InChIKeyOMBDRAHSFLOROL-UHFFFAOYSA-N
XLogP5.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.84
LogP ≤ 55.50
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': '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]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (CID 20630221) is N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is CC(C)(C)[Si](C)(C)OC1CCN(c2ccc(NC(=O)C3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1.
What is the InChIKey of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is OMBDRAHSFLOROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O4SSi/c1-26(2,3)35(32,33)29-22-11-9-20(10-12-22)25(31)28-21-13-15-23(16-14-21)30-18-17-24(19-30)34-36(7,8)27(4,5)6/h13-16,20,22,24,29H,9-12,17-19H2,1-8H3,(H,28,31).
What are the key properties of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 537.84 g/mol, XLogP of 5.50, 7 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]-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).