N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C26H45N3O4SSi — CID 20630220

IUPACN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc2)CC1
InChIInChI=1S/C26H45N3O4SSi/c1-19(2)34(31,32)28-22-10-8-20(9-11-22)25(30)27-21-12-14-23(15-13-21)29-17-16-24(18-29)33-35(6,7)26(3,4)5/h12-15,19-20,22,24,28H,8-11,16-18H2,1-7H3,(H,27,30)
InChIKeyHKGOYIMFDNWQLI-UHFFFAOYSA-N
MW523.82 g/mol
LogP5.11
Rot. Bonds8

About N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20630220) has the molecular formula C26H45N3O4SSi and a molecular weight of 523.82 g/mol. Its IUPAC name is N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20630220
Molecular FormulaC26H45N3O4SSi
Molecular Weight523.82 g/mol
Exact Mass523.29
IUPAC NameN-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc2)CC1
InChIInChI=1S/C26H45N3O4SSi/c1-19(2)34(31,32)28-22-10-8-20(9-11-22)25(30)27-21-12-14-23(15-13-21)29-17-16-24(18-29)33-35(6,7)26(3,4)5/h12-15,19-20,22,24,28H,8-11,16-18H2,1-7H3,(H,27,30)
InChIKeyHKGOYIMFDNWQLI-UHFFFAOYSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
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': '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-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 20630220) is N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is CC(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(N3CCC(O[Si](C)(C)C(C)(C)C)C3)cc2)CC1.
What is the InChIKey of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is HKGOYIMFDNWQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O4SSi/c1-19(2)34(31,32)28-22-10-8-20(9-11-22)25(30)27-21-12-14-23(15-13-21)29-17-16-24(18-29)33-35(6,7)26(3,4)5/h12-15,19-20,22,24,28H,8-11,16-18H2,1-7H3,(H,27,30).
What are the key properties of N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
N-[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 523.82 g/mol, XLogP of 5.11, 8 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-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20630220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).