2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide

C46H55N5O3S — CID 57242500

IUPAC2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide
SMILESCCC1CCN(C(=O)C(CCCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)NS(=O)(=O)c2cccc(C3CCCC3)c2N)CC1
InChIInChI=1S/C46H55N5O3S/c1-3-35-29-31-50(32-30-35)45(52)42(49-55(53,54)43-28-15-25-40(44(43)47)36-17-13-14-18-36)27-16-26-41-34(2)51(33-48-41)46(37-19-7-4-8-20-37,38-21-9-5-10-22-38)39-23-11-6-12-24-39/h4-12,15,19-25,28,33,35-36,42,49H,3,13-14,16-18,26-27,29-32,47H2,1-2H3
InChIKeyNNEDQLDBIQABLM-UHFFFAOYSA-N
MW758.05 g/mol
LogP8.59
Rot. Bonds14

About 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide

2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide (PubChem CID 57242500) has the molecular formula C46H55N5O3S and a molecular weight of 758.05 g/mol. Its IUPAC name is 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide
PubChem CID57242500
Molecular FormulaC46H55N5O3S
Molecular Weight758.05 g/mol
Exact Mass757.40
IUPAC Name2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide
SMILESCCC1CCN(C(=O)C(CCCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)NS(=O)(=O)c2cccc(C3CCCC3)c2N)CC1
InChIInChI=1S/C46H55N5O3S/c1-3-35-29-31-50(32-30-35)45(52)42(49-55(53,54)43-28-15-25-40(44(43)47)36-17-13-14-18-36)27-16-26-41-34(2)51(33-48-41)46(37-19-7-4-8-20-37,38-21-9-5-10-22-38)39-23-11-6-12-24-39/h4-12,15,19-25,28,33,35-36,42,49H,3,13-14,16-18,26-27,29-32,47H2,1-2H3
InChIKeyNNEDQLDBIQABLM-UHFFFAOYSA-N
XLogP8.59
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.05
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide (CID 57242500) is 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide is CCC1CCN(C(=O)C(CCCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)NS(=O)(=O)c2cccc(C3CCCC3)c2N)CC1.
What is the InChIKey of 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide?
The InChIKey is NNEDQLDBIQABLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5O3S/c1-3-35-29-31-50(32-30-35)45(52)42(49-55(53,54)43-28-15-25-40(44(43)47)36-17-13-14-18-36)27-16-26-41-34(2)51(33-48-41)46(37-19-7-4-8-20-37,38-21-9-5-10-22-38)39-23-11-6-12-24-39/h4-12,15,19-25,28,33,35-36,42,49H,3,13-14,16-18,26-27,29-32,47H2,1-2H3.
What are the key properties of 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide?
2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide has a molecular weight of 758.05 g/mol, XLogP of 8.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclopentyl-N-[1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxopentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 57242500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).