cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

C28H54BNO3 — CID 153378514

IUPACcis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCCCCC[C@H]1C(CCCB2OC(C)(C)C(C)(C)O2)C(C)(C(=O)NC(C)(C)C)C[C@@]1(C)CC
InChIInChI=1S/C28H54BNO3/c1-12-14-15-17-21-22(18-16-19-29-32-25(6,7)26(8,9)33-29)28(11,20-27(21,10)13-2)23(31)30-24(3,4)5/h21-22H,12-20H2,1-11H3,(H,30,31)/t21-,22?,27+,28?/m0/s1
InChIKeyORACCAFUYYZFLA-GDZMGWEHSA-N
MW463.56 g/mol
LogP7.41
Rot. Bonds10

About cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 153378514) has the molecular formula C28H54BNO3 and a molecular weight of 463.56 g/mol. Its IUPAC name is cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID153378514
Molecular FormulaC28H54BNO3
Molecular Weight463.56 g/mol
Exact Mass463.42
IUPAC Namecis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCCCCC[C@H]1C(CCCB2OC(C)(C)C(C)(C)O2)C(C)(C(=O)NC(C)(C)C)C[C@@]1(C)CC
InChIInChI=1S/C28H54BNO3/c1-12-14-15-17-21-22(18-16-19-29-32-25(6,7)26(8,9)33-29)28(11,20-27(21,10)13-2)23(31)30-24(3,4)5/h21-22H,12-20H2,1-11H3,(H,30,31)/t21-,22?,27+,28?/m0/s1
InChIKeyORACCAFUYYZFLA-GDZMGWEHSA-N
XLogP7.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 153378514) is cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is CCCCC[C@H]1C(CCCB2OC(C)(C)C(C)(C)O2)C(C)(C(=O)NC(C)(C)C)C[C@@]1(C)CC.
What is the InChIKey of cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is ORACCAFUYYZFLA-GDZMGWEHSA-N. The full InChI is InChI=1S/C28H54BNO3/c1-12-14-15-17-21-22(18-16-19-29-32-25(6,7)26(8,9)33-29)28(11,20-27(21,10)13-2)23(31)30-24(3,4)5/h21-22H,12-20H2,1-11H3,(H,30,31)/t21-,22?,27+,28?/m0/s1.
What are the key properties of cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-N-tert-butyl-4-ethyl-1,4-dimethyl-3-pentyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 153378514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).